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

C29H32F4N6O3S — CID 137377226

IUPACN-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)NCC4CC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F4N6O3S/c1-15-11-39(12-16(2)38(15)4)24-9-21(30)18(23-14-43-28(36-23)27(42)34-10-17-5-6-17)7-22(24)35-26(41)19-13-37(3)25(40)8-20(19)29(31,32)33/h7-9,13-17H,5-6,10-12H2,1-4H3,(H,34,42)(H,35,41)/t15-,16+
InChIKeyXKFXVWTTZHPMSW-IYBDPMFKSA-N
MW620.67 g/mol
LogP4.59
Rot. Bonds7

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

N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 137377226) has the molecular formula C29H32F4N6O3S and a molecular weight of 620.67 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID137377226
Molecular FormulaC29H32F4N6O3S
Molecular Weight620.67 g/mol
Exact Mass620.22
IUPAC NameN-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)NCC4CC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F4N6O3S/c1-15-11-39(12-16(2)38(15)4)24-9-21(30)18(23-14-43-28(36-23)27(42)34-10-17-5-6-17)7-22(24)35-26(41)19-13-37(3)25(40)8-20(19)29(31,32)33/h7-9,13-17H,5-6,10-12H2,1-4H3,(H,34,42)(H,35,41)/t15-,16+
InChIKeyXKFXVWTTZHPMSW-IYBDPMFKSA-N
XLogP4.59
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.67
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide (CID 137377226) is N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)NCC4CC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is XKFXVWTTZHPMSW-IYBDPMFKSA-N. The full InChI is InChI=1S/C29H32F4N6O3S/c1-15-11-39(12-16(2)38(15)4)24-9-21(30)18(23-14-43-28(36-23)27(42)34-10-17-5-6-17)7-22(24)35-26(41)19-13-37(3)25(40)8-20(19)29(31,32)33/h7-9,13-17H,5-6,10-12H2,1-4H3,(H,34,42)(H,35,41)/t15-,16+.
What are the key properties of N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide?
N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 620.67 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 137377226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).