N-(cyclopropylmethyl)-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

C29H32F4N6O3S — CID 164608118

IUPACN-(cyclopropylmethyl)-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)CC4CC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F4N6O3S/c1-15-12-39(13-16(2)38(15)4)23-9-21(30)18(27-35-11-24(43-27)28(42)37(3)14-17-5-6-17)7-22(23)36-26(41)19-10-34-25(40)8-20(19)29(31,32)33/h7-11,15-17,19H,5-6,12-14H2,1-4H3,(H,36,41)/t15-,16+,19?
InChIKeyHTLDOEMBMMVWNJ-MCPYQZEQSA-N
MW620.67 g/mol
LogP4.61
Rot. Bonds7

About N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 164608118) has the molecular formula C29H32F4N6O3S and a molecular weight of 620.67 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 CID164608118
Molecular FormulaC29H32F4N6O3S
Molecular Weight620.67 g/mol
Exact Mass620.22
IUPAC NameN-(cyclopropylmethyl)-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)CC4CC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F4N6O3S/c1-15-12-39(13-16(2)38(15)4)23-9-21(30)18(27-35-11-24(43-27)28(42)37(3)14-17-5-6-17)7-22(23)36-26(41)19-10-34-25(40)8-20(19)29(31,32)33/h7-11,15-17,19H,5-6,12-14H2,1-4H3,(H,36,41)/t15-,16+,19?
InChIKeyHTLDOEMBMMVWNJ-MCPYQZEQSA-N
XLogP4.61
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.67
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(cyclopropylmethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 164608118) is N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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)CC4CC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-(cyclopropylmethyl)-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 HTLDOEMBMMVWNJ-MCPYQZEQSA-N. The full InChI is InChI=1S/C29H32F4N6O3S/c1-15-12-39(13-16(2)38(15)4)23-9-21(30)18(27-35-11-24(43-27)28(42)37(3)14-17-5-6-17)7-22(23)36-26(41)19-10-34-25(40)8-20(19)29(31,32)33/h7-11,15-17,19H,5-6,12-14H2,1-4H3,(H,36,41)/t15-,16+,19?.
What are the key properties of N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 620.67 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-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 164608118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).