2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile

C37H40F2N8O2 — CID 156892210

IUPAC2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5c(C)c(C)cc6[nH]ncc56)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C37H40F2N8O2/c1-19-15-29-27(17-41-44-29)32(21(19)3)31-20(2)14-26-34(33(31)39)43-36(49-23(5)30-8-7-12-45(30)6)28-18-42-47(35(26)28)25-10-13-46(37(48)22(4)38)24(16-25)9-11-40/h14-15,17-18,23-25,30H,4,7-10,12-13,16H2,1-3,5-6H3,(H,41,44)/t23-,24+,25-,30-/m0/s1
InChIKeyAVKRMGNUIGNPSD-SODQHWRNSA-N
MW666.78 g/mol
LogP6.98
Rot. Bonds7

About 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile (PubChem CID 156892210) has the molecular formula C37H40F2N8O2 and a molecular weight of 666.78 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
PubChem CID156892210
Molecular FormulaC37H40F2N8O2
Molecular Weight666.78 g/mol
Exact Mass666.32
IUPAC Name2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5c(C)c(C)cc6[nH]ncc56)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C37H40F2N8O2/c1-19-15-29-27(17-41-44-29)32(21(19)3)31-20(2)14-26-34(33(31)39)43-36(49-23(5)30-8-7-12-45(30)6)28-18-42-47(35(26)28)25-10-13-46(37(48)22(4)38)24(16-25)9-11-40/h14-15,17-18,23-25,30H,4,7-10,12-13,16H2,1-3,5-6H3,(H,41,44)/t23-,24+,25-,30-/m0/s1
InChIKeyAVKRMGNUIGNPSD-SODQHWRNSA-N
XLogP6.98
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile (CID 156892210) is 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile is C=C(F)C(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5c(C)c(C)cc6[nH]ncc56)c(C)cc4c32)C[C@H]1CC#N.
What is the InChIKey of 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?
The InChIKey is AVKRMGNUIGNPSD-SODQHWRNSA-N. The full InChI is InChI=1S/C37H40F2N8O2/c1-19-15-29-27(17-41-44-29)32(21(19)3)31-20(2)14-26-34(33(31)39)43-36(49-23(5)30-8-7-12-45(30)6)28-18-42-47(35(26)28)25-10-13-46(37(48)22(4)38)24(16-25)9-11-40/h14-15,17-18,23-25,30H,4,7-10,12-13,16H2,1-3,5-6H3,(H,41,44)/t23-,24+,25-,30-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?
2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile has a molecular weight of 666.78 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile is sourced from PubChem (CID 156892210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).