N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H18F3N7O2 — CID 177050703

IUPACN-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cc(-c2nc3n(n2)CCC[C@@H]3NC(=O)c2cc(C(F)(F)F)nn2C)ccn1
InChIInChI=1S/C18H18F3N7O2/c1-27-12(9-13(25-27)18(19,20)21)17(29)23-11-4-3-7-28-16(11)24-15(26-28)10-5-6-22-14(8-10)30-2/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,23,29)/t11-/m0/s1
InChIKeyCVVLDUBKTFOFTE-NSHDSACASA-N
MW421.38 g/mol
LogP2.37
Rot. Bonds4

About N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 177050703) has the molecular formula C18H18F3N7O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID177050703
Molecular FormulaC18H18F3N7O2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC NameN-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cc(-c2nc3n(n2)CCC[C@@H]3NC(=O)c2cc(C(F)(F)F)nn2C)ccn1
InChIInChI=1S/C18H18F3N7O2/c1-27-12(9-13(25-27)18(19,20)21)17(29)23-11-4-3-7-28-16(11)24-15(26-28)10-5-6-22-14(8-10)30-2/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,23,29)/t11-/m0/s1
InChIKeyCVVLDUBKTFOFTE-NSHDSACASA-N
XLogP2.37
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 177050703) is N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1cc(-c2nc3n(n2)CCC[C@@H]3NC(=O)c2cc(C(F)(F)F)nn2C)ccn1.
What is the InChIKey of N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CVVLDUBKTFOFTE-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F3N7O2/c1-27-12(9-13(25-27)18(19,20)21)17(29)23-11-4-3-7-28-16(11)24-15(26-28)10-5-6-22-14(8-10)30-2/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,23,29)/t11-/m0/s1.
What are the key properties of N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S)-2-(2-methoxy-4-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 177050703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).