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

C49H69F2N11O2 — CID 176983031

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-[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 (PubChem CID 176983031) has the molecular formula C49H69F2N11O2 and a molecular weight of 882.16 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.

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
• PubChem CID: 176983031
• Molecular Formula: C49H69F2N11O2
• Molecular Weight: 882.16 g/mol
• Exact Mass: 881.56
• 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
• 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
• InChI: InChI=1S/C49H69F2N11O2/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/h22-27,30,35-37,43,46H,9-21,28-29,52H2,1-8H3,(H,56,64)/b33-24+,53-25+
• InChIKey: BJXFAMGVVAUXDM-WZSGJCMHSA-N
• XLogP: 8.02
• TPSA: 141.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.16
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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?

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 (CID 176983031) 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.

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?

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 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.

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?

The InChIKey is BJXFAMGVVAUXDM-WZSGJCMHSA-N. The full InChI is InChI=1S/C49H69F2N11O2/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/h22-27,30,35-37,43,46H,9-21,28-29,52H2,1-8H3,(H,56,64)/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-[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 has a molecular weight of 882.16 g/mol, XLogP of 8.02, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 176983031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).