N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide

C46H51ClF2N4O4 — CID 168969739

About N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide

N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 168969739) has the molecular formula C46H51ClF2N4O4 and a molecular weight of 797.39 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 168969739
• Molecular Formula: C46H51ClF2N4O4
• Molecular Weight: 797.39 g/mol
• Exact Mass: 796.36
• IUPAC Name: N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide
• SMILES: COC1=CC=CC(C)(CN(C(=O)c2cc(-c3cc(C(F)F)c(C)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(Cl)cc2)C1C
• InChI: InChI=1S/C46H51ClF2N4O4/c1-29-22-40(45(55)52-26-33-11-8-7-10-32(33)23-36(52)27-51-18-20-57-21-19-51)39(24-37(29)43(48)49)41-25-38(31(3)50(41)5)44(54)53(35-15-13-34(47)14-16-35)28-46(4)17-9-12-42(56-6)30(46)2/h7-17,22,24-25,30,36,43H,18-21,23,26-28H2,1-6H3/t30?,36-,46?/m0/s1
• InChIKey: AZEVSQJLTFXJHX-UQIBJDEYSA-N
• XLogP: 9.19
• TPSA: 67.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.39
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide (CID 168969739) is N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide is COC1=CC=CC(C)(CN(C(=O)c2cc(-c3cc(C(F)F)c(C)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(Cl)cc2)C1C.

What is the InChIKey of N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide?

The InChIKey is AZEVSQJLTFXJHX-UQIBJDEYSA-N. The full InChI is InChI=1S/C46H51ClF2N4O4/c1-29-22-40(45(55)52-26-33-11-8-7-10-32(33)23-36(52)27-51-18-20-57-21-19-51)39(24-37(29)43(48)49)41-25-38(31(3)50(41)5)44(54)53(35-15-13-34(47)14-16-35)28-46(4)17-9-12-42(56-6)30(46)2/h7-17,22,24-25,30,36,43H,18-21,23,26-28H2,1-6H3/t30?,36-,46?/m0/s1.

What are the key properties of N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide?

N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 797.39 g/mol, XLogP of 9.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-5-[5-(difluoromethyl)-4-methyl-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(5-methoxy-1,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 168969739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).