2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile

C56H73ClF2N12O3 — CID 176983030

About 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile

2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile (PubChem CID 176983030) has the molecular formula C56H73ClF2N12O3 and a molecular weight of 1035.73 g/mol. Its IUPAC name is 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile
• PubChem CID: 176983030
• Molecular Formula: C56H73ClF2N12O3
• Molecular Weight: 1035.73 g/mol
• Exact Mass: 1034.56
• IUPAC Name: 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile
• SMILES: C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nn(C3CCC(N(C(C)C)C4CCN(c5ncc(C(=O)NC6C(C)(C)CC6(C)C)cn5)CC4)CC3)c3c1CN(C(C)=O)CC3)CCC2.N#Cc1ccc(O)cc1Cl
• InChI: InChI=1S/C49H69F2N11O2.C7H4ClNO/c1-30(2)61(36-15-19-58(20-16-36)47-54-26-34(27-55-47)45(64)56-46-48(4,5)29-49(46,6)7)35-11-13-37(14-12-35)62-41-17-21-59(31(3)63)28-40(41)44(57-62)60-18-9-10-32-22-38(33(24-52)25-53-8)39(43(50)51)23-42(32)60;8-7-3-6(10)2-1-5(7)4-9/h22-27,30,35-37,43,46H,9-21,28-29,52H2,1-8H3,(H,56,64);1-3,10H/b33-24+,53-25+
• InChIKey: AXARHIYSNXFURK-NBLGPNGZSA-N
• XLogP: 9.93
• TPSA: 185.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.73
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile?

The IUPAC name of 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile (CID 176983030) is 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile.

What is the SMILES notation for 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile?

The canonical SMILES for 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nn(C3CCC(N(C(C)C)C4CCN(c5ncc(C(=O)NC6C(C)(C)CC6(C)C)cn5)CC4)CC3)c3c1CN(C(C)=O)CC3)CCC2.N#Cc1ccc(O)cc1Cl.

What is the InChIKey of 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile?

The InChIKey is AXARHIYSNXFURK-NBLGPNGZSA-N. The full InChI is InChI=1S/C49H69F2N11O2.C7H4ClNO/c1-30(2)61(36-15-19-58(20-16-36)47-54-26-34(27-55-47)45(64)56-46-48(4,5)29-49(46,6)7)35-11-13-37(14-12-35)62-41-17-21-59(31(3)63)28-40(41)44(57-62)60-18-9-10-32-22-38(33(24-52)25-53-8)39(43(50)51)23-42(32)60;8-7-3-6(10)2-1-5(7)4-9/h22-27,30,35-37,43,46H,9-21,28-29,52H2,1-8H3,(H,56,64);1-3,10H/b33-24+,53-25+;.

What are the key properties of 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile?

2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile has a molecular weight of 1035.73 g/mol, XLogP of 9.93, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;2-chloro-4-hydroxybenzonitrile is sourced from PubChem (CID 176983030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).