(3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine

C30H28F7N7O — CID 23728632

IUPAC(3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine
SMILESC[C@@H](O[C@H]1Cc2nnc(-c3cnc(N4CC[C@H](N)C4)cn3)n2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H28F7N7O/c1-16(18-8-19(29(32,33)34)10-20(9-18)30(35,36)37)45-25-11-26-41-42-28(44(26)15-23(25)17-2-4-21(31)5-3-17)24-12-40-27(13-39-24)43-7-6-22(38)14-43/h2-5,8-10,12-13,16,22-23,25H,6-7,11,14-15,38H2,1H3/t16-,22+,23-,25+/m1/s1
InChIKeyIANQRUJJFASIPT-ILEMEEANSA-N
MW635.59 g/mol
LogP5.94
Rot. Bonds6

About (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine

(3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine (PubChem CID 23728632) has the molecular formula C30H28F7N7O and a molecular weight of 635.59 g/mol. Its IUPAC name is (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine
PubChem CID23728632
Molecular FormulaC30H28F7N7O
Molecular Weight635.59 g/mol
Exact Mass635.22
IUPAC Name(3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine
SMILESC[C@@H](O[C@H]1Cc2nnc(-c3cnc(N4CC[C@H](N)C4)cn3)n2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H28F7N7O/c1-16(18-8-19(29(32,33)34)10-20(9-18)30(35,36)37)45-25-11-26-41-42-28(44(26)15-23(25)17-2-4-21(31)5-3-17)24-12-40-27(13-39-24)43-7-6-22(38)14-43/h2-5,8-10,12-13,16,22-23,25H,6-7,11,14-15,38H2,1H3/t16-,22+,23-,25+/m1/s1
InChIKeyIANQRUJJFASIPT-ILEMEEANSA-N
XLogP5.94
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.59
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine (CID 23728632) is (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine is C[C@@H](O[C@H]1Cc2nnc(-c3cnc(N4CC[C@H](N)C4)cn3)n2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine?
The InChIKey is IANQRUJJFASIPT-ILEMEEANSA-N. The full InChI is InChI=1S/C30H28F7N7O/c1-16(18-8-19(29(32,33)34)10-20(9-18)30(35,36)37)45-25-11-26-41-42-28(44(26)15-23(25)17-2-4-21(31)5-3-17)24-12-40-27(13-39-24)43-7-6-22(38)14-43/h2-5,8-10,12-13,16,22-23,25H,6-7,11,14-15,38H2,1H3/t16-,22+,23-,25+/m1/s1.
What are the key properties of (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine?
(3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine has a molecular weight of 635.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[(6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazin-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 23728632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).