(3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine

C27H29F3N8 — CID 71004863

IUPAC(3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine
SMILESCC1=NN(C)C(c2ccc3ccc(-c4nnc5ccc([C@@H](N6CC[C@H](N)C6)C(F)(F)F)cn45)nc3c2C)C1
InChIInChI=1S/C27H29F3N8/c1-15-12-22(36(3)35-15)20-7-4-17-5-8-21(32-24(17)16(20)2)26-34-33-23-9-6-18(13-38(23)26)25(27(28,29)30)37-11-10-19(31)14-37/h4-9,13,19,22,25H,10-12,14,31H2,1-3H3/t19-,22?,25+/m0/s1
InChIKeyJNLBTAYXZAVVLD-PQSDXZOWSA-N
MW522.58 g/mol
LogP4.64
Rot. Bonds4

About (3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine

(3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine (PubChem CID 71004863) has the molecular formula C27H29F3N8 and a molecular weight of 522.58 g/mol. Its IUPAC name is (3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine
PubChem CID71004863
Molecular FormulaC27H29F3N8
Molecular Weight522.58 g/mol
Exact Mass522.25
IUPAC Name(3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine
SMILESCC1=NN(C)C(c2ccc3ccc(-c4nnc5ccc([C@@H](N6CC[C@H](N)C6)C(F)(F)F)cn45)nc3c2C)C1
InChIInChI=1S/C27H29F3N8/c1-15-12-22(36(3)35-15)20-7-4-17-5-8-21(32-24(17)16(20)2)26-34-33-23-9-6-18(13-38(23)26)25(27(28,29)30)37-11-10-19(31)14-37/h4-9,13,19,22,25H,10-12,14,31H2,1-3H3/t19-,22?,25+/m0/s1
InChIKeyJNLBTAYXZAVVLD-PQSDXZOWSA-N
XLogP4.64
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]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-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine (CID 71004863) is (3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine is CC1=NN(C)C(c2ccc3ccc(-c4nnc5ccc([C@@H](N6CC[C@H](N)C6)C(F)(F)F)cn45)nc3c2C)C1.
What is the InChIKey of (3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine?
The InChIKey is JNLBTAYXZAVVLD-PQSDXZOWSA-N. The full InChI is InChI=1S/C27H29F3N8/c1-15-12-22(36(3)35-15)20-7-4-17-5-8-21(32-24(17)16(20)2)26-34-33-23-9-6-18(13-38(23)26)25(27(28,29)30)37-11-10-19(31)14-37/h4-9,13,19,22,25H,10-12,14,31H2,1-3H3/t19-,22?,25+/m0/s1.
What are the key properties of (3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine?
(3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine has a molecular weight of 522.58 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine is sourced from PubChem (CID 71004863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).