2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C38H39F2N7O4 — CID 167374560

IUPAC2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](NC[C@@H]4CCC(=O)N4)CC5)c3F)c2F)cnc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C38H39F2N7O4/c1-50-36-30(18-47-19-38(20-47)14-13-32(49)46-38)42-17-29(45-36)26-8-4-6-24(35(26)40)23-5-3-7-25(34(23)39)28-15-21-9-11-27(33(21)37(44-28)51-2)41-16-22-10-12-31(48)43-22/h3-8,15,17,22,27,41H,9-14,16,18-20H2,1-2H3,(H,43,48)(H,46,49)/t22-,27-/m0/s1
InChIKeyWSAYLDUAMUAHAH-CUNXSJBXSA-N
MW695.77 g/mol
LogP4.49
Rot. Bonds10

About 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 167374560) has the molecular formula C38H39F2N7O4 and a molecular weight of 695.77 g/mol. Its IUPAC name is 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID167374560
Molecular FormulaC38H39F2N7O4
Molecular Weight695.77 g/mol
Exact Mass695.30
IUPAC Name2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](NC[C@@H]4CCC(=O)N4)CC5)c3F)c2F)cnc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C38H39F2N7O4/c1-50-36-30(18-47-19-38(20-47)14-13-32(49)46-38)42-17-29(45-36)26-8-4-6-24(35(26)40)23-5-3-7-25(34(23)39)28-15-21-9-11-27(33(21)37(44-28)51-2)41-16-22-10-12-31(48)43-22/h3-8,15,17,22,27,41H,9-14,16,18-20H2,1-2H3,(H,43,48)(H,46,49)/t22-,27-/m0/s1
InChIKeyWSAYLDUAMUAHAH-CUNXSJBXSA-N
XLogP4.49
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.77
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one with MolForge

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Related Compounds

2-[[5-[3-[2-fluoro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374557
2-[[5-[2-chloro-3-[3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374231
2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374376
2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374386
2-[[5-[2-fluoro-3-[3-[4-methoxy-3-[(5-oxopyrrolidin-2-yl)methylamino]-2,3-dihydrofuro[3,2-c]pyridin-6-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374383
2-[[5-[3-[2-chloro-3-[4-methoxy-3-[(5-oxopyrrolidin-2-yl)methylamino]-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374232
5-[[[3-[2-chloro-3-[2-chloro-3-[5-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one
CID 167374368
(5S)-5-[[[(7S)-3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one
CID 167374433
5-[[[3-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one
CID 167374381
2-[[5-[3-[2-fluoro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374269
2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 170225400
2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 170225277

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 167374560) is 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](NC[C@@H]4CCC(=O)N4)CC5)c3F)c2F)cnc1CN1CC2(CCC(=O)N2)C1.
What is the InChIKey of 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is WSAYLDUAMUAHAH-CUNXSJBXSA-N. The full InChI is InChI=1S/C38H39F2N7O4/c1-50-36-30(18-47-19-38(20-47)14-13-32(49)46-38)42-17-29(45-36)26-8-4-6-24(35(26)40)23-5-3-7-25(34(23)39)28-15-21-9-11-27(33(21)37(44-28)51-2)41-16-22-10-12-31(48)43-22/h3-8,15,17,22,27,41H,9-14,16,18-20H2,1-2H3,(H,43,48)(H,46,49)/t22-,27-/m0/s1.
What are the key properties of 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 695.77 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-fluoro-3-[2-fluoro-3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 167374560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).