1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide

C127H157F12N21O10 — CID 161440231

About 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide

1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide (PubChem CID 161440231) has the molecular formula C127H157F12N21O10 and a molecular weight of 2366.77 g/mol. Its IUPAC name is 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide.

Molecular Properties

• Compound Name: 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide
• PubChem CID: 161440231
• Molecular Formula: C127H157F12N21O10
• Molecular Weight: 2366.77 g/mol
• Exact Mass: 2365.23
• IUPAC Name: 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide
• SMILES: CC(C)C(O)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.Cc1ccc2ccnc(NCC(=O)NC3CN(C4CCC(c5ncccc5O)CC4)C3)c2c1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C(O)C3CC3)CC2)C1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3CC=CCO3)CC2)C1.[2H]C1(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CCC(C(O)C2CC2)CC1
• InChI: InChI=1S/C26H31F3N4O2.C26H31N5O2.2C25H31F3N4O2.C25H33F3N4O2/c27-26(28,29)19-6-9-23-22(12-19)25(32-16-31-23)30-13-21(34)11-17-14-33(15-17)20-7-4-18(5-8-20)24-3-1-2-10-35-24;1-17-4-5-18-10-12-28-26(22(18)13-17)29-14-24(33)30-20-15-31(16-20)21-8-6-19(7-9-21)25-23(32)3-2-11-27-25;2*26-25(27,28)18-5-8-22-21(10-18)24(31-14-30-22)29-11-20(33)9-15-12-32(13-15)19-6-3-17(4-7-19)23(34)16-1-2-16;1-15(2)23(34)17-3-6-19(7-4-17)32-12-16(13-32)9-20(33)11-29-24-21-10-18(25(26,27)28)5-8-22(21)30-14-31-24/h1-2,6,9,12,16-18,20,24H,3-5,7-8,10-11,13-15H2,(H,30,31,32);2-5,10-13,19-21,32H,6-9,14-16H2,1H3,(H,28,29)(H,30,33);2*5,8,10,14-17,19,23,34H,1-4,6-7,9,11-13H2,(H,29,30,31);5,8,10,14-17,19,23,34H,3-4,6-7,9,11-13H2,1-2H3,(H,29,30,31)/i;;19D
• InChIKey: VZEFSTJCWQAQHG-UMTRZTMESA-N
• XLogP: 21.53
• TPSA: 392.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2366.77
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide?

The IUPAC name of 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide (CID 161440231) is 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide.

What is the SMILES notation for 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide?

The canonical SMILES for 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide is CC(C)C(O)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.Cc1ccc2ccnc(NCC(=O)NC3CN(C4CCC(c5ncccc5O)CC4)C3)c2c1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C(O)C3CC3)CC2)C1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3CC=CCO3)CC2)C1.[2H]C1(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CCC(C(O)C2CC2)CC1.

What is the InChIKey of 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide?

The InChIKey is VZEFSTJCWQAQHG-UMTRZTMESA-N. The full InChI is InChI=1S/C26H31F3N4O2.C26H31N5O2.2C25H31F3N4O2.C25H33F3N4O2/c27-26(28,29)19-6-9-23-22(12-19)25(32-16-31-23)30-13-21(34)11-17-14-33(15-17)20-7-4-18(5-8-20)24-3-1-2-10-35-24;1-17-4-5-18-10-12-28-26(22(18)13-17)29-14-24(33)30-20-15-31(16-20)21-8-6-19(7-9-21)25-23(32)3-2-11-27-25;2*26-25(27,28)18-5-8-22-21(10-18)24(31-14-30-22)29-11-20(33)9-15-12-32(13-15)19-6-3-17(4-7-19)23(34)16-1-2-16;1-15(2)23(34)17-3-6-19(7-4-17)32-12-16(13-32)9-20(33)11-29-24-21-10-18(25(26,27)28)5-8-22(21)30-14-31-24/h1-2,6,9,12,16-18,20,24H,3-5,7-8,10-11,13-15H2,(H,30,31,32);2-5,10-13,19-21,32H,6-9,14-16H2,1H3,(H,28,29)(H,30,33);2*5,8,10,14-17,19,23,34H,1-4,6-7,9,11-13H2,(H,29,30,31);5,8,10,14-17,19,23,34H,3-4,6-7,9,11-13H2,1-2H3,(H,29,30,31)/i;;19D;;.

What are the key properties of 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide?

1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide has a molecular weight of 2366.77 g/mol, XLogP of 21.53, 37 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylpropyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[(7-methylisoquinolin-1-yl)amino]acetamide is sourced from PubChem (CID 161440231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).