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

C28H30F4N6O3S — CID 164608117

IUPACN-(cyclopropylmethyl)-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ncc(C(=O)NCC4CC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H30F4N6O3S/c1-14-12-38(13-15(2)37(14)3)22-8-20(29)17(27-35-11-23(42-27)26(41)34-9-16-4-5-16)6-21(22)36-25(40)18-10-33-24(39)7-19(18)28(30,31)32/h6-8,10-11,14-16,18H,4-5,9,12-13H2,1-3H3,(H,34,41)(H,36,40)/t14-,15+,18?
InChIKeyYXQGNVSSOPMXBN-MVVMVCHASA-N
MW606.65 g/mol
LogP4.27
Rot. Bonds7

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

N-(cyclopropylmethyl)-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 164608117) has the molecular formula C28H30F4N6O3S and a molecular weight of 606.65 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID164608117
Molecular FormulaC28H30F4N6O3S
Molecular Weight606.65 g/mol
Exact Mass606.20
IUPAC NameN-(cyclopropylmethyl)-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ncc(C(=O)NCC4CC4)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H30F4N6O3S/c1-14-12-38(13-15(2)37(14)3)22-8-20(29)17(27-35-11-23(42-27)26(41)34-9-16-4-5-16)6-21(22)36-25(40)18-10-33-24(39)7-19(18)28(30,31)32/h6-8,10-11,14-16,18H,4-5,9,12-13H2,1-3H3,(H,34,41)(H,36,40)/t14-,15+,18?
InChIKeyYXQGNVSSOPMXBN-MVVMVCHASA-N
XLogP4.27
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide (CID 164608117) is N-(cyclopropylmethyl)-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ncc(C(=O)NCC4CC4)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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is YXQGNVSSOPMXBN-MVVMVCHASA-N. The full InChI is InChI=1S/C28H30F4N6O3S/c1-14-12-38(13-15(2)37(14)3)22-8-20(29)17(27-35-11-23(42-27)26(41)34-9-16-4-5-16)6-21(22)36-25(40)18-10-33-24(39)7-19(18)28(30,31)32/h6-8,10-11,14-16,18H,4-5,9,12-13H2,1-3H3,(H,34,41)(H,36,40)/t14-,15+,18?.
What are the key properties of N-(cyclopropylmethyl)-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide?
N-(cyclopropylmethyl)-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 606.65 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164608117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).