N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

C22H20ClF3N6O3S — CID 149013158

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](CC(=O)c1cc(N2CC[C@@H](O)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H20ClF3N6O3S/c1-11(4-16(34)15-6-19(30-10-29-15)32-3-2-12(33)9-32)21-28-8-17(36-21)20(35)31-18-5-13(22(24,25)26)14(23)7-27-18/h5-8,10-12,33H,2-4,9H2,1H3,(H,27,31,35)/t11-,12+/m0/s1
InChIKeyQCAKNPUCDOFMKP-NWDGAFQWSA-N
MW540.96 g/mol
LogP4.20
Rot. Bonds7

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 149013158) has the molecular formula C22H20ClF3N6O3S and a molecular weight of 540.96 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID149013158
Molecular FormulaC22H20ClF3N6O3S
Molecular Weight540.96 g/mol
Exact Mass540.10
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](CC(=O)c1cc(N2CC[C@@H](O)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H20ClF3N6O3S/c1-11(4-16(34)15-6-19(30-10-29-15)32-3-2-12(33)9-32)21-28-8-17(36-21)20(35)31-18-5-13(22(24,25)26)14(23)7-27-18/h5-8,10-12,33H,2-4,9H2,1H3,(H,27,31,35)/t11-,12+/m0/s1
InChIKeyQCAKNPUCDOFMKP-NWDGAFQWSA-N
XLogP4.20
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.96
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(3-hydroxypyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 68952275
[1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate
CID 148680856
N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-hydroxypyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 139564813
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
CID 157170578
2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 149136613
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
CID 160668696
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 161176027
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-[6-[5-(dimethylamino)pentanoyl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 147523393
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25161040
2-[1-[[6-(4-hydroxypiperidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 139564787
2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 146967534
[1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate
CID 159468275

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 149013158) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is C[C@@H](CC(=O)c1cc(N2CC[C@@H](O)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is QCAKNPUCDOFMKP-NWDGAFQWSA-N. The full InChI is InChI=1S/C22H20ClF3N6O3S/c1-11(4-16(34)15-6-19(30-10-29-15)32-3-2-12(33)9-32)21-28-8-17(36-21)20(35)31-18-5-13(22(24,25)26)14(23)7-27-18/h5-8,10-12,33H,2-4,9H2,1H3,(H,27,31,35)/t11-,12+/m0/s1.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 540.96 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 149013158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).