2-[(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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

C40H48FN9O2 — CID 156892318

IUPAC2-[(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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(=O)/C=C/CN(C)C)[C@H](CC#N)C5)c43)c2F)c1C
InChIInChI=1S/C40H48FN9O2/c1-23-19-32-30(21-43-46-32)36(25(23)3)35-24(2)18-29-38(37(35)41)45-40(52-26(4)33-10-8-16-48(33)7)31-22-44-50(39(29)31)28-13-17-49(27(20-28)12-14-42)34(51)11-9-15-47(5)6/h9,11,18-19,21-22,26-28,33H,8,10,12-13,15-17,20H2,1-7H3,(H,43,46)/b11-9+/t26-,27+,28-,33-/m0/s1
InChIKeyMAPMKGZTUOWUQS-PMMZQQDASA-N
MW705.88 g/mol
LogP6.62
Rot. Bonds9

About 2-[(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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 156892318) has the molecular formula C40H48FN9O2 and a molecular weight of 705.88 g/mol. Its IUPAC name is 2-[(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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 CID156892318
Molecular FormulaC40H48FN9O2
Molecular Weight705.88 g/mol
Exact Mass705.39
IUPAC Name2-[(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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(=O)/C=C/CN(C)C)[C@H](CC#N)C5)c43)c2F)c1C
InChIInChI=1S/C40H48FN9O2/c1-23-19-32-30(21-43-46-32)36(25(23)3)35-24(2)18-29-38(37(35)41)45-40(52-26(4)33-10-8-16-48(33)7)31-22-44-50(39(29)31)28-13-17-49(27(20-28)12-14-42)34(51)11-9-15-47(5)6/h9,11,18-19,21-22,26-28,33H,8,10,12-13,15-17,20H2,1-7H3,(H,43,46)/b11-9+/t26-,27+,28-,33-/m0/s1
InChIKeyMAPMKGZTUOWUQS-PMMZQQDASA-N
XLogP6.62
TPSA119.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.88
LogP ≤ 56.62
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)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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 156892318) is 2-[(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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(=O)/C=C/CN(C)C)[C@H](CC#N)C5)c43)c2F)c1C.
What is the InChIKey of 2-[(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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 MAPMKGZTUOWUQS-PMMZQQDASA-N. The full InChI is InChI=1S/C40H48FN9O2/c1-23-19-32-30(21-43-46-32)36(25(23)3)35-24(2)18-29-38(37(35)41)45-40(52-26(4)33-10-8-16-48(33)7)31-22-44-50(39(29)31)28-13-17-49(27(20-28)12-14-42)34(51)11-9-15-47(5)6/h9,11,18-19,21-22,26-28,33H,8,10,12-13,15-17,20H2,1-7H3,(H,43,46)/b11-9+/t26-,27+,28-,33-/m0/s1.
What are the key properties of 2-[(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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 705.88 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-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 156892318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).