2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide

C42H44F2N8O4S — CID 176703354

About 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide

2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide (PubChem CID 176703354) has the molecular formula C42H44F2N8O4S and a molecular weight of 794.93 g/mol. Its IUPAC name is 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide
• PubChem CID: 176703354
• Molecular Formula: C42H44F2N8O4S
• Molecular Weight: 794.93 g/mol
• Exact Mass: 794.32
• IUPAC Name: 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4cnc5c(c4)CN(CC(=O)N(C)C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H]3CC(=O)N(C)C3)cc2[C@H]1C
• InChI: InChI=1S/C42H44F2N8O4S/c1-7-35(53)51-18-23(2)52-33(24(51)3)16-32(47-52)41-39(38-30(44)14-28(43)15-34(38)56-22-25-12-36(54)49(6)19-25)42-29(9-11-57-42)40(46-41)26-13-27-20-50(21-37(55)48(4)5)10-8-31(27)45-17-26/h7,9,11,13-17,23-25H,1,8,10,12,18-22H2,2-6H3/t23-,24+,25+/m0/s1
• InChIKey: GPEVFPLBVLIBRL-ISJGIBHGSA-N
• XLogP: 6.12
• TPSA: 117.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.93
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide (CID 176703354) is 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4cnc5c(c4)CN(CC(=O)N(C)C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H]3CC(=O)N(C)C3)cc2[C@H]1C.

What is the InChIKey of 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide?

The InChIKey is GPEVFPLBVLIBRL-ISJGIBHGSA-N. The full InChI is InChI=1S/C42H44F2N8O4S/c1-7-35(53)51-18-23(2)52-33(24(51)3)16-32(47-52)41-39(38-30(44)14-28(43)15-34(38)56-22-25-12-36(54)49(6)19-25)42-29(9-11-57-42)40(46-41)26-13-27-20-50(21-37(55)48(4)5)10-8-31(27)45-17-26/h7,9,11,13-17,23-25H,1,8,10,12,18-22H2,2-6H3/t23-,24+,25+/m0/s1.

What are the key properties of 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide?

2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide has a molecular weight of 794.93 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[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]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 176703354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).