(2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid

C29H30ClFN6O4 — CID 134600980

IUPAC(2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC[C@@H]4C(=O)O)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H30ClFN6O4/c1-14(2)41-25-18(15(3)27-35-16(4)24-26(32)33-9-11-37(24)27)12-19(30)23(31)22(25)17-7-8-20(34-13-17)28(38)36-10-5-6-21(36)29(39)40/h7-9,11-15,21H,5-6,10H2,1-4H3,(H2,32,33)(H,39,40)/t15-,21+/m0/s1
InChIKeyZORWUAJUQBQSMT-YCRPNKLZSA-N
MW581.05 g/mol
LogP5.10
Rot. Bonds7

About (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 134600980) has the molecular formula C29H30ClFN6O4 and a molecular weight of 581.05 g/mol. Its IUPAC name is (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID134600980
Molecular FormulaC29H30ClFN6O4
Molecular Weight581.05 g/mol
Exact Mass580.20
IUPAC Name(2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC[C@@H]4C(=O)O)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H30ClFN6O4/c1-14(2)41-25-18(15(3)27-35-16(4)24-26(32)33-9-11-37(24)27)12-19(30)23(31)22(25)17-7-8-20(34-13-17)28(38)36-10-5-6-21(36)29(39)40/h7-9,11-15,21H,5-6,10H2,1-4H3,(H2,32,33)(H,39,40)/t15-,21+/m0/s1
InChIKeyZORWUAJUQBQSMT-YCRPNKLZSA-N
XLogP5.10
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.05
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid 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 (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 134600980) is (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC[C@@H]4C(=O)O)nc3)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZORWUAJUQBQSMT-YCRPNKLZSA-N. The full InChI is InChI=1S/C29H30ClFN6O4/c1-14(2)41-25-18(15(3)27-35-16(4)24-26(32)33-9-11-37(24)27)12-19(30)23(31)22(25)17-7-8-20(34-13-17)28(38)36-10-5-6-21(36)29(39)40/h7-9,11-15,21H,5-6,10H2,1-4H3,(H2,32,33)(H,39,40)/t15-,21+/m0/s1.
What are the key properties of (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 581.05 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134600980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).