2-[[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]amino]-2-methylpropanoic acid

C28H30ClFN6O4 — CID 134600769

IUPAC2-[[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]amino]-2-methylpropanoic acid
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)NC(C)(C)C(=O)O)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C28H30ClFN6O4/c1-13(2)40-23-17(14(3)25-34-15(4)22-24(31)32-9-10-36(22)25)11-18(29)21(30)20(23)16-7-8-19(33-12-16)26(37)35-28(5,6)27(38)39/h7-14H,1-6H3,(H2,31,32)(H,35,37)(H,38,39)/t14-/m0/s1
InChIKeyJJRHNBRKEOKYEI-AWEZNQCLSA-N
MW569.04 g/mol
LogP5.01
Rot. Bonds8

About 2-[[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]amino]-2-methylpropanoic acid

2-[[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]amino]-2-methylpropanoic acid (PubChem CID 134600769) has the molecular formula C28H30ClFN6O4 and a molecular weight of 569.04 g/mol. Its IUPAC name is 2-[[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]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[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]amino]-2-methylpropanoic acid
PubChem CID134600769
Molecular FormulaC28H30ClFN6O4
Molecular Weight569.04 g/mol
Exact Mass568.20
IUPAC Name2-[[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]amino]-2-methylpropanoic acid
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)NC(C)(C)C(=O)O)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C28H30ClFN6O4/c1-13(2)40-23-17(14(3)25-34-15(4)22-24(31)32-9-10-36(22)25)11-18(29)21(30)20(23)16-7-8-19(33-12-16)26(37)35-28(5,6)27(38)39/h7-14H,1-6H3,(H2,31,32)(H,35,37)(H,38,39)/t14-/m0/s1
InChIKeyJJRHNBRKEOKYEI-AWEZNQCLSA-N
XLogP5.01
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.04
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[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]amino]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[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]amino]-2-methylpropanoic acid (CID 134600769) is 2-[[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]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[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]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[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]amino]-2-methylpropanoic acid is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)NC(C)(C)C(=O)O)nc3)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of 2-[[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]amino]-2-methylpropanoic acid?
The InChIKey is JJRHNBRKEOKYEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H30ClFN6O4/c1-13(2)40-23-17(14(3)25-34-15(4)22-24(31)32-9-10-36(22)25)11-18(29)21(30)20(23)16-7-8-19(33-12-16)26(37)35-28(5,6)27(38)39/h7-14H,1-6H3,(H2,31,32)(H,35,37)(H,38,39)/t14-/m0/s1.
What are the key properties of 2-[[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]amino]-2-methylpropanoic acid?
2-[[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]amino]-2-methylpropanoic acid has a molecular weight of 569.04 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]amino]-2-methylpropanoic acid is sourced from PubChem (CID 134600769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).