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

C22H14ClF4N7O2S — CID 25160135

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(6-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(F)nc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H14ClF4N7O2S/c1-10(33-19(35)15-5-14(31-9-32-15)11-2-3-17(24)28-6-11)21-30-8-16(37-21)20(36)34-18-4-12(22(25,26)27)13(23)7-29-18/h2-10H,1H3,(H,33,35)(H,29,34,36)
InChIKeySUWPKCCAJQLPNZ-UHFFFAOYSA-N
MW551.91 g/mol
LogP4.94
Rot. Bonds6

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(6-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25160135) has the molecular formula C22H14ClF4N7O2S and a molecular weight of 551.91 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(6-fluoro-3-pyridinyl)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-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25160135
Molecular FormulaC22H14ClF4N7O2S
Molecular Weight551.91 g/mol
Exact Mass551.06
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(6-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(F)nc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H14ClF4N7O2S/c1-10(33-19(35)15-5-14(31-9-32-15)11-2-3-17(24)28-6-11)21-30-8-16(37-21)20(36)34-18-4-12(22(25,26)27)13(23)7-29-18/h2-10H,1H3,(H,33,35)(H,29,34,36)
InChIKeySUWPKCCAJQLPNZ-UHFFFAOYSA-N
XLogP4.94
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.91
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-3-pyridinyl)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-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25160135) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(6-fluoro-3-pyridinyl)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-3-pyridinyl)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-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(-c2ccc(F)nc2)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-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SUWPKCCAJQLPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N7O2S/c1-10(33-19(35)15-5-14(31-9-32-15)11-2-3-17(24)28-6-11)21-30-8-16(37-21)20(36)34-18-4-12(22(25,26)27)13(23)7-29-18/h2-10H,1H3,(H,33,35)(H,29,34,36).
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(6-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(6-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 551.91 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 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-[1-[[6-(6-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25160135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).