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

C21H13ClF6N8O2S — CID 25113670

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ncc(C(F)(F)F)[nH]2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H13ClF6N8O2S/c1-8(34-17(37)12-3-11(32-7-33-12)16-30-6-14(35-16)21(26,27)28)19-31-5-13(39-19)18(38)36-15-2-9(20(23,24)25)10(22)4-29-15/h2-8H,1H3,(H,30,35)(H,34,37)(H,29,36,38)/t8-/m1/s1
InChIKeyOWYZPNVSLKVLHK-MRVPVSSYSA-N
MW590.90 g/mol
LogP5.15
Rot. Bonds6

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25113670) has the molecular formula C21H13ClF6N8O2S and a molecular weight of 590.90 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25113670
Molecular FormulaC21H13ClF6N8O2S
Molecular Weight590.90 g/mol
Exact Mass590.05
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ncc(C(F)(F)F)[nH]2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H13ClF6N8O2S/c1-8(34-17(37)12-3-11(32-7-33-12)16-30-6-14(35-16)21(26,27)28)19-31-5-13(39-19)18(38)36-15-2-9(20(23,24)25)10(22)4-29-15/h2-8H,1H3,(H,30,35)(H,34,37)(H,29,36,38)/t8-/m1/s1
InChIKeyOWYZPNVSLKVLHK-MRVPVSSYSA-N
XLogP5.15
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.90
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]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-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25113670) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-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-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1cc(-c2ncc(C(F)(F)F)[nH]2)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-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OWYZPNVSLKVLHK-MRVPVSSYSA-N. The full InChI is InChI=1S/C21H13ClF6N8O2S/c1-8(34-17(37)12-3-11(32-7-33-12)16-30-6-14(35-16)21(26,27)28)19-31-5-13(39-19)18(38)36-15-2-9(20(23,24)25)10(22)4-29-15/h2-8H,1H3,(H,30,35)(H,34,37)(H,29,36,38)/t8-/m1/s1.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 590.90 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25113670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).