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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile

C39H45FN8O3 — CID 156892386

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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile
SMILESCOC/C=C/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/C39H45FN8O3/c1-22-18-31-29(20-42-45-31)35(24(22)3)34-23(2)17-28-37(36(34)40)44-39(51-25(4)32-9-7-14-46(32)5)30-21-43-48(38(28)30)27-12-15-47(26(19-27)11-13-41)33(49)10-8-16-50-6/h8,10,17-18,20-21,25-27,32H,7,9,11-12,14-16,19H2,1-6H3,(H,42,45)/b10-8+/t25-,26+,27-,32-/m0/s1
InChIKeyWZWFDCIDTRMIOX-KIDFGLGBSA-N
MW692.84 g/mol
LogP6.70
Rot. Bonds9

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-[(E)-4-methoxybut-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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile (PubChem CID 156892386) has the molecular formula C39H45FN8O3 and a molecular weight of 692.84 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-[(E)-4-methoxybut-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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile
PubChem CID156892386
Molecular FormulaC39H45FN8O3
Molecular Weight692.84 g/mol
Exact Mass692.36
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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile
SMILESCOC/C=C/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/C39H45FN8O3/c1-22-18-31-29(20-42-45-31)35(24(22)3)34-23(2)17-28-37(36(34)40)44-39(51-25(4)32-9-7-14-46(32)5)30-21-43-48(38(28)30)27-12-15-47(26(19-27)11-13-41)33(49)10-8-16-50-6/h8,10,17-18,20-21,25-27,32H,7,9,11-12,14-16,19H2,1-6H3,(H,42,45)/b10-8+/t25-,26+,27-,32-/m0/s1
InChIKeyWZWFDCIDTRMIOX-KIDFGLGBSA-N
XLogP6.70
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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]-1-[(E)-4-methoxybut-2-enoyl]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]-1-[(E)-4-methoxybut-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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile (CID 156892386) 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-[(E)-4-methoxybut-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-[(E)-4-methoxybut-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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile is COC/C=C/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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile?
The InChIKey is WZWFDCIDTRMIOX-KIDFGLGBSA-N. The full InChI is InChI=1S/C39H45FN8O3/c1-22-18-31-29(20-42-45-31)35(24(22)3)34-23(2)17-28-37(36(34)40)44-39(51-25(4)32-9-7-14-46(32)5)30-21-43-48(38(28)30)27-12-15-47(26(19-27)11-13-41)33(49)10-8-16-50-6/h8,10,17-18,20-21,25-27,32H,7,9,11-12,14-16,19H2,1-6H3,(H,42,45)/b10-8+/t25-,26+,27-,32-/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-[(E)-4-methoxybut-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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile has a molecular weight of 692.84 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 156892386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).