(8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C22H19F4N7O — CID 58110030

IUPAC(8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nc4n(n3)CCC[C@H]4c3ccc(OC(F)(F)F)cc3)cc2F)n1
InChIInChI=1S/C22H19F4N7O/c1-13-27-12-33(30-13)19-9-6-15(11-18(19)23)28-21-29-20-17(3-2-10-32(20)31-21)14-4-7-16(8-5-14)34-22(24,25)26/h4-9,11-12,17H,2-3,10H2,1H3,(H,28,31)/t17-/m0/s1
InChIKeyUURWCDYFZCJXMM-KRWDZBQOSA-N
MW473.43 g/mol
LogP4.87
Rot. Bonds5

About (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

(8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 58110030) has the molecular formula C22H19F4N7O and a molecular weight of 473.43 g/mol. Its IUPAC name is (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name(8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID58110030
Molecular FormulaC22H19F4N7O
Molecular Weight473.43 g/mol
Exact Mass473.16
IUPAC Name(8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nc4n(n3)CCC[C@H]4c3ccc(OC(F)(F)F)cc3)cc2F)n1
InChIInChI=1S/C22H19F4N7O/c1-13-27-12-33(30-13)19-9-6-15(11-18(19)23)28-21-29-20-17(3-2-10-32(20)31-21)14-4-7-16(8-5-14)34-22(24,25)26/h4-9,11-12,17H,2-3,10H2,1H3,(H,28,31)/t17-/m0/s1
InChIKeyUURWCDYFZCJXMM-KRWDZBQOSA-N
XLogP4.87
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 58110030) is (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1ncn(-c2ccc(Nc3nc4n(n3)CCC[C@H]4c3ccc(OC(F)(F)F)cc3)cc2F)n1.
What is the InChIKey of (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is UURWCDYFZCJXMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19F4N7O/c1-13-27-12-33(30-13)19-9-6-15(11-18(19)23)28-21-29-20-17(3-2-10-32(20)31-21)14-4-7-16(8-5-14)34-22(24,25)26/h4-9,11-12,17H,2-3,10H2,1H3,(H,28,31)/t17-/m0/s1.
What are the key properties of (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
(8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 473.43 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 58110030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).