6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide

C24H19F5N6OS — CID 71204090

IUPAC6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCc1nc(CCNC(=O)c2cc(NCc3ccc(F)cc3F)nc(-c3cncc(C(F)(F)F)c3)n2)cs1
InChIInChI=1S/C24H19F5N6OS/c1-13-33-18(12-37-13)4-5-31-23(36)20-8-21(32-10-14-2-3-17(25)7-19(14)26)35-22(34-20)15-6-16(11-30-9-15)24(27,28)29/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,31,36)(H,32,34,35)
InChIKeyTXVLLTYHKJPAFC-UHFFFAOYSA-N
MW534.51 g/mol
LogP5.19
Rot. Bonds8

About 6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide

6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 71204090) has the molecular formula C24H19F5N6OS and a molecular weight of 534.51 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID71204090
Molecular FormulaC24H19F5N6OS
Molecular Weight534.51 g/mol
Exact Mass534.13
IUPAC Name6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCc1nc(CCNC(=O)c2cc(NCc3ccc(F)cc3F)nc(-c3cncc(C(F)(F)F)c3)n2)cs1
InChIInChI=1S/C24H19F5N6OS/c1-13-33-18(12-37-13)4-5-31-23(36)20-8-21(32-10-14-2-3-17(25)7-19(14)26)35-22(34-20)15-6-16(11-30-9-15)24(27,28)29/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,31,36)(H,32,34,35)
InChIKeyTXVLLTYHKJPAFC-UHFFFAOYSA-N
XLogP5.19
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide (CID 71204090) is 6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide is Cc1nc(CCNC(=O)c2cc(NCc3ccc(F)cc3F)nc(-c3cncc(C(F)(F)F)c3)n2)cs1.
What is the InChIKey of 6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is TXVLLTYHKJPAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N6OS/c1-13-33-18(12-37-13)4-5-31-23(36)20-8-21(32-10-14-2-3-17(25)7-19(14)26)35-22(34-20)15-6-16(11-30-9-15)24(27,28)29/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,31,36)(H,32,34,35).
What are the key properties of 6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 534.51 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methylamino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71204090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).