N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide

C31H36F4N6O3S — CID 164885351

IUPACN-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ncc(C(=O)N(C)C4CCCCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H36F4N6O3S/c1-17-15-41(16-18(2)39(17)3)25-12-23(32)20(29-37-14-26(45-29)30(44)40(4)19-8-6-5-7-9-19)10-24(25)38-28(43)21-13-36-27(42)11-22(21)31(33,34)35/h10-14,17-19,21H,5-9,15-16H2,1-4H3,(H,38,43)/t17-,18+,21?
InChIKeyCHIMFZKDPIGHGX-HTZLVSCSSA-N
MW648.73 g/mol
LogP5.54
Rot. Bonds6

About N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide

N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 164885351) has the molecular formula C31H36F4N6O3S and a molecular weight of 648.73 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID164885351
Molecular FormulaC31H36F4N6O3S
Molecular Weight648.73 g/mol
Exact Mass648.25
IUPAC NameN-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ncc(C(=O)N(C)C4CCCCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H36F4N6O3S/c1-17-15-41(16-18(2)39(17)3)25-12-23(32)20(29-37-14-26(45-29)30(44)40(4)19-8-6-5-7-9-19)10-24(25)38-28(43)21-13-36-27(42)11-22(21)31(33,34)35/h10-14,17-19,21H,5-9,15-16H2,1-4H3,(H,38,43)/t17-,18+,21?
InChIKeyCHIMFZKDPIGHGX-HTZLVSCSSA-N
XLogP5.54
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide (CID 164885351) is N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ncc(C(=O)N(C)C4CCCCC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is CHIMFZKDPIGHGX-HTZLVSCSSA-N. The full InChI is InChI=1S/C31H36F4N6O3S/c1-17-15-41(16-18(2)39(17)3)25-12-23(32)20(29-37-14-26(45-29)30(44)40(4)19-8-6-5-7-9-19)10-24(25)38-28(43)21-13-36-27(42)11-22(21)31(33,34)35/h10-14,17-19,21H,5-9,15-16H2,1-4H3,(H,38,43)/t17-,18+,21?.
What are the key properties of N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide?
N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 648.73 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164885351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).