4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

C58H74F2N10O4 — CID 176983902

About 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 176983902) has the molecular formula C58H74F2N10O4 and a molecular weight of 1013.29 g/mol. Its IUPAC name is 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• PubChem CID: 176983902
• Molecular Formula: C58H74F2N10O4
• Molecular Weight: 1013.29 g/mol
• Exact Mass: 1012.59
• IUPAC Name: 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• SMILES: CCC(CCC1CCCN(C2CN(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(OC)c5)C4(C)C)cc3)C2)C1)n1nc(N2CCCc3cc(C(=C/N)/C=N/C)c(C(F)F)cc32)c2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C58H74F2N10O4/c1-9-42(70-49-22-25-66(36(2)71)35-48(49)53(65-70)69-24-11-13-39-26-46(41(30-62)31-63-7)47(52(59)60)28-50(39)69)18-14-37-12-10-23-67(32-37)44-33-68(34-44)43-19-15-38(16-20-43)54(72)64-55-57(3,4)56(58(55,5)6)74-45-21-17-40(29-61)51(27-45)73-8/h15-17,19-21,26-28,30-31,37,42,44,52,55-56H,9-14,18,22-25,32-35,62H2,1-8H3,(H,64,72)/b41-30+,63-31+
• InChIKey: XHTWBPACOLTNSZ-PNHFEZDQSA-N
• XLogP: 9.63
• TPSA: 157.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.29
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The IUPAC name of 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 176983902) is 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

What is the SMILES notation for 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The canonical SMILES for 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is CCC(CCC1CCCN(C2CN(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(OC)c5)C4(C)C)cc3)C2)C1)n1nc(N2CCCc3cc(C(=C/N)/C=N/C)c(C(F)F)cc32)c2c1CCN(C(C)=O)C2.

What is the InChIKey of 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The InChIKey is XHTWBPACOLTNSZ-PNHFEZDQSA-N. The full InChI is InChI=1S/C58H74F2N10O4/c1-9-42(70-49-22-25-66(36(2)71)35-48(49)53(65-70)69-24-11-13-39-26-46(41(30-62)31-63-7)47(52(59)60)28-50(39)69)18-14-37-12-10-23-67(32-37)44-33-68(34-44)43-19-15-38(16-20-43)54(72)64-55-57(3,4)56(58(55,5)6)74-45-21-17-40(29-61)51(27-45)73-8/h15-17,19-21,26-28,30-31,37,42,44,52,55-56H,9-14,18,22-25,32-35,62H2,1-8H3,(H,64,72)/b41-30+,63-31+.

What are the key properties of 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 1013.29 g/mol, XLogP of 9.63, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[3-[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]pentyl]piperidin-1-yl]azetidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 176983902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).