2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C33H33F2N7O2S — CID 162352769

IUPAC2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C2CC2)nc2c(F)cc(N3CCN(CC(=O)N4CC[C@@H](O)C4)CC3)cc12
InChIInChI=1S/C33H33F2N7O2S/c1-39(33-38-31(29(17-36)45-33)21-4-6-22(34)7-5-21)28-16-27(20-2-3-20)37-32-25(28)14-23(15-26(32)35)41-12-10-40(11-13-41)19-30(44)42-9-8-24(43)18-42/h4-7,14-16,20,24,43H,2-3,8-13,18-19H2,1H3/t24-/m1/s1
InChIKeyFUAZEAJZDLHPHT-XMMPIXPASA-N
MW629.74 g/mol
LogP4.87
Rot. Bonds7

About 2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162352769) has the molecular formula C33H33F2N7O2S and a molecular weight of 629.74 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID162352769
Molecular FormulaC33H33F2N7O2S
Molecular Weight629.74 g/mol
Exact Mass629.24
IUPAC Name2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C2CC2)nc2c(F)cc(N3CCN(CC(=O)N4CC[C@@H](O)C4)CC3)cc12
InChIInChI=1S/C33H33F2N7O2S/c1-39(33-38-31(29(17-36)45-33)21-4-6-22(34)7-5-21)28-16-27(20-2-3-20)37-32-25(28)14-23(15-26(32)35)41-12-10-40(11-13-41)19-30(44)42-9-8-24(43)18-42/h4-7,14-16,20,24,43H,2-3,8-13,18-19H2,1H3/t24-/m1/s1
InChIKeyFUAZEAJZDLHPHT-XMMPIXPASA-N
XLogP4.87
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.74
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162352769) is 2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C2CC2)nc2c(F)cc(N3CCN(CC(=O)N4CC[C@@H](O)C4)CC3)cc12.
What is the InChIKey of 2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is FUAZEAJZDLHPHT-XMMPIXPASA-N. The full InChI is InChI=1S/C33H33F2N7O2S/c1-39(33-38-31(29(17-36)45-33)21-4-6-22(34)7-5-21)28-16-27(20-2-3-20)37-32-25(28)14-23(15-26(32)35)41-12-10-40(11-13-41)19-30(44)42-9-8-24(43)18-42/h4-7,14-16,20,24,43H,2-3,8-13,18-19H2,1H3/t24-/m1/s1.
What are the key properties of 2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 629.74 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162352769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).