4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide

C25H25F3N6O2S — CID 175412925

IUPAC4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide
SMILESCc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2cnn3CC2CCOCC2)s1
InChIInChI=1S/C25H25F3N6O2S/c1-14-9-29-23(37-14)19-7-17(8-21-20(19)12-32-34(21)13-16-3-5-36-6-4-16)22(35)33-15(2)18-10-30-24(31-11-18)25(26,27)28/h7-12,15-16H,3-6,13H2,1-2H3,(H,33,35)
InChIKeyWQOFPHDKKDPHTH-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.19
Rot. Bonds6

About 4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide

4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide (PubChem CID 175412925) has the molecular formula C25H25F3N6O2S and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide.

Molecular Properties

Compound Name4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide
PubChem CID175412925
Molecular FormulaC25H25F3N6O2S
Molecular Weight530.58 g/mol
Exact Mass530.17
IUPAC Name4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide
SMILESCc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2cnn3CC2CCOCC2)s1
InChIInChI=1S/C25H25F3N6O2S/c1-14-9-29-23(37-14)19-7-17(8-21-20(19)12-32-34(21)13-16-3-5-36-6-4-16)22(35)33-15(2)18-10-30-24(31-11-18)25(26,27)28/h7-12,15-16H,3-6,13H2,1-2H3,(H,33,35)
InChIKeyWQOFPHDKKDPHTH-UHFFFAOYSA-N
XLogP5.19
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide?
The IUPAC name of 4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide (CID 175412925) is 4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide.
What is the SMILES notation for 4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide?
The canonical SMILES for 4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide is Cc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2cnn3CC2CCOCC2)s1.
What is the InChIKey of 4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide?
The InChIKey is WQOFPHDKKDPHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2S/c1-14-9-29-23(37-14)19-7-17(8-21-20(19)12-32-34(21)13-16-3-5-36-6-4-16)22(35)33-15(2)18-10-30-24(31-11-18)25(26,27)28/h7-12,15-16H,3-6,13H2,1-2H3,(H,33,35).
What are the key properties of 4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide?
4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-thiazol-2-yl)-1-(oxan-4-ylmethyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]indazole-6-carboxamide is sourced from PubChem (CID 175412925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).