N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C21H14ClF3N8O2S — CID 25160275

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2cncnc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H14ClF3N8O2S/c1-10(32-18(34)15-3-14(30-9-31-15)11-4-26-8-27-5-11)20-29-7-16(36-20)19(35)33-17-2-12(21(23,24)25)13(22)6-28-17/h2-10H,1H3,(H,32,34)(H,28,33,35)/t10-/m1/s1
InChIKeyHWRIEKXYVRNMHN-SNVBAGLBSA-N
MW534.91 g/mol
LogP4.20
Rot. Bonds6

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25160275) has the molecular formula C21H14ClF3N8O2S and a molecular weight of 534.91 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25160275
Molecular FormulaC21H14ClF3N8O2S
Molecular Weight534.91 g/mol
Exact Mass534.06
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2cncnc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H14ClF3N8O2S/c1-10(32-18(34)15-3-14(30-9-31-15)11-4-26-8-27-5-11)20-29-7-16(36-20)19(35)33-17-2-12(21(23,24)25)13(22)6-28-17/h2-10H,1H3,(H,32,34)(H,28,33,35)/t10-/m1/s1
InChIKeyHWRIEKXYVRNMHN-SNVBAGLBSA-N
XLogP4.20
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.91
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25160275) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1cc(-c2cncnc2)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-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is HWRIEKXYVRNMHN-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H14ClF3N8O2S/c1-10(32-18(34)15-3-14(30-9-31-15)11-4-26-8-27-5-11)20-29-7-16(36-20)19(35)33-17-2-12(21(23,24)25)13(22)6-28-17/h2-10H,1H3,(H,32,34)(H,28,33,35)/t10-/m1/s1.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 534.91 g/mol, XLogP of 4.20, 6 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-[(1R)-1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25160275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).