(3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C43H45F2N7O4S — CID 176703479

About (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 176703479) has the molecular formula C43H45F2N7O4S and a molecular weight of 793.94 g/mol. Its IUPAC name is (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 176703479
• Molecular Formula: C43H45F2N7O4S
• Molecular Weight: 793.94 g/mol
• Exact Mass: 793.32
• IUPAC Name: (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(c4)CN(C)[C@H](C(=O)N(C)C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H]3CC(=O)N(C)C3)cc2[C@H]1C
• InChI: InChI=1S/C43H45F2N7O4S/c1-8-36(53)51-19-23(2)52-33(24(51)3)18-32(47-52)41-39(38-31(45)16-29(44)17-35(38)56-22-25-13-37(54)50(7)20-25)42-30(11-12-57-42)40(46-41)27-10-9-26-15-34(43(55)48(4)5)49(6)21-28(26)14-27/h8-12,14,16-18,23-25,34H,1,13,15,19-22H2,2-7H3/t23-,24+,25+,34-/m0/s1
• InChIKey: MGAOOMNHTVLCAC-WEVAMHJFSA-N
• XLogP: 6.72
• TPSA: 104.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.94
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 176703479) is (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(c4)CN(C)[C@H](C(=O)N(C)C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H]3CC(=O)N(C)C3)cc2[C@H]1C.

What is the InChIKey of (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is MGAOOMNHTVLCAC-WEVAMHJFSA-N. The full InChI is InChI=1S/C43H45F2N7O4S/c1-8-36(53)51-19-23(2)52-33(24(51)3)18-32(47-52)41-39(38-31(45)16-29(44)17-35(38)56-22-25-13-37(54)50(7)20-25)42-30(11-12-57-42)40(46-41)27-10-9-26-15-34(43(55)48(4)5)49(6)21-28(26)14-27/h8-12,14,16-18,23-25,34H,1,13,15,19-22H2,2-7H3/t23-,24+,25+,34-/m0/s1.

What are the key properties of (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 793.94 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[7-[2,4-difluoro-6-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]phenyl]-6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-N,N,2-trimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 176703479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).