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

C22H15ClF4N8O2S — CID 25161293

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cc(Nc2cccc(F)n2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H15ClF4N8O2S/c1-10(32-19(36)13-6-18(31-9-30-13)34-16-4-2-3-15(24)33-16)21-29-8-14(38-21)20(37)35-17-5-11(22(25,26)27)12(23)7-28-17/h2-10H,1H3,(H,32,36)(H,28,35,37)(H,30,31,33,34)
InChIKeyBIPWPUJFUMQBLF-UHFFFAOYSA-N
MW566.93 g/mol
LogP5.02
Rot. Bonds7

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25161293) has the molecular formula C22H15ClF4N8O2S and a molecular weight of 566.93 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25161293
Molecular FormulaC22H15ClF4N8O2S
Molecular Weight566.93 g/mol
Exact Mass566.07
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cc(Nc2cccc(F)n2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H15ClF4N8O2S/c1-10(32-19(36)13-6-18(31-9-30-13)34-16-4-2-3-15(24)33-16)21-29-8-14(38-21)20(37)35-17-5-11(22(25,26)27)12(23)7-28-17/h2-10H,1H3,(H,32,36)(H,28,35,37)(H,30,31,33,34)
InChIKeyBIPWPUJFUMQBLF-UHFFFAOYSA-N
XLogP5.02
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.93
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25161293) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(Nc2cccc(F)n2)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-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BIPWPUJFUMQBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N8O2S/c1-10(32-19(36)13-6-18(31-9-30-13)34-16-4-2-3-15(24)33-16)21-29-8-14(38-21)20(37)35-17-5-11(22(25,26)27)12(23)7-28-17/h2-10H,1H3,(H,32,36)(H,28,35,37)(H,30,31,33,34).
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 566.93 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 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-[1-[[6-[(6-fluoro-2-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25161293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).