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]piperidin-2-yl]acetonitrile

C34H39FN8O — CID 156892322

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]piperidin-2-yl]acetonitrile
SMILESCc1cc2[nH]ncc2c(-c2c(C)cc3c(nc(O[C@@H](C)[C@@H]4CCCN4C)c4cnn([C@H]5CCN[C@H](CC#N)C5)c43)c2F)c1C
InChIInChI=1S/C34H39FN8O/c1-18-14-27-25(16-38-41-27)30(20(18)3)29-19(2)13-24-32(31(29)35)40-34(44-21(4)28-7-6-12-42(28)5)26-17-39-43(33(24)26)23-9-11-37-22(15-23)8-10-36/h13-14,16-17,21-23,28,37H,6-9,11-12,15H2,1-5H3,(H,38,41)/t21-,22+,23-,28-/m0/s1
InChIKeyVOUNZXCZRKWWNH-KYALDGGBSA-N
MW594.74 g/mol
LogP6.26
Rot. Bonds6

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]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]piperidin-2-yl]acetonitrile (PubChem CID 156892322) has the molecular formula C34H39FN8O and a molecular weight of 594.74 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]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]piperidin-2-yl]acetonitrile
PubChem CID156892322
Molecular FormulaC34H39FN8O
Molecular Weight594.74 g/mol
Exact Mass594.32
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]piperidin-2-yl]acetonitrile
SMILESCc1cc2[nH]ncc2c(-c2c(C)cc3c(nc(O[C@@H](C)[C@@H]4CCCN4C)c4cnn([C@H]5CCN[C@H](CC#N)C5)c43)c2F)c1C
InChIInChI=1S/C34H39FN8O/c1-18-14-27-25(16-38-41-27)30(20(18)3)29-19(2)13-24-32(31(29)35)40-34(44-21(4)28-7-6-12-42(28)5)26-17-39-43(33(24)26)23-9-11-37-22(15-23)8-10-36/h13-14,16-17,21-23,28,37H,6-9,11-12,15H2,1-5H3,(H,38,41)/t21-,22+,23-,28-/m0/s1
InChIKeyVOUNZXCZRKWWNH-KYALDGGBSA-N
XLogP6.26
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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]piperidin-2-yl]acetonitrile with MolForge

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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]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]piperidin-2-yl]acetonitrile (CID 156892322) 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]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]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]piperidin-2-yl]acetonitrile is Cc1cc2[nH]ncc2c(-c2c(C)cc3c(nc(O[C@@H](C)[C@@H]4CCCN4C)c4cnn([C@H]5CCN[C@H](CC#N)C5)c43)c2F)c1C.
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]piperidin-2-yl]acetonitrile?
The InChIKey is VOUNZXCZRKWWNH-KYALDGGBSA-N. The full InChI is InChI=1S/C34H39FN8O/c1-18-14-27-25(16-38-41-27)30(20(18)3)29-19(2)13-24-32(31(29)35)40-34(44-21(4)28-7-6-12-42(28)5)26-17-39-43(33(24)26)23-9-11-37-22(15-23)8-10-36/h13-14,16-17,21-23,28,37H,6-9,11-12,15H2,1-5H3,(H,38,41)/t21-,22+,23-,28-/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]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]piperidin-2-yl]acetonitrile has a molecular weight of 594.74 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 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]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 156892322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).