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]amino]cyclopropane-1-carboxylic acid

C28H28ClFN6O4 — CID 134588130

IUPAC1-[[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]cyclopropane-1-carboxylic acid
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)NC4(C(=O)O)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C28H28ClFN6O4/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)16-5-6-19(33-12-16)26(37)35-28(7-8-28)27(38)39/h5-6,9-14H,7-8H2,1-4H3,(H2,31,32)(H,35,37)(H,38,39)/t14-/m0/s1
InChIKeyQGPOMMQMXRFDHP-AWEZNQCLSA-N
MW567.02 g/mol
LogP4.76
Rot. Bonds8

About 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]amino]cyclopropane-1-carboxylic acid

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]amino]cyclopropane-1-carboxylic acid (PubChem CID 134588130) has the molecular formula C28H28ClFN6O4 and a molecular weight of 567.02 g/mol. Its IUPAC name is 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]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[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]cyclopropane-1-carboxylic acid
PubChem CID134588130
Molecular FormulaC28H28ClFN6O4
Molecular Weight567.02 g/mol
Exact Mass566.18
IUPAC Name1-[[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]cyclopropane-1-carboxylic acid
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)NC4(C(=O)O)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C28H28ClFN6O4/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)16-5-6-19(33-12-16)26(37)35-28(7-8-28)27(38)39/h5-6,9-14H,7-8H2,1-4H3,(H2,31,32)(H,35,37)(H,38,39)/t14-/m0/s1
InChIKeyQGPOMMQMXRFDHP-AWEZNQCLSA-N
XLogP4.76
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.02
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 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]amino]cyclopropane-1-carboxylic acid (CID 134588130) is 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]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 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]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 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]amino]cyclopropane-1-carboxylic acid is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(-c3ccc(C(=O)NC4(C(=O)O)CC4)nc3)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of 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]amino]cyclopropane-1-carboxylic acid?
The InChIKey is QGPOMMQMXRFDHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H28ClFN6O4/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)16-5-6-19(33-12-16)26(37)35-28(7-8-28)27(38)39/h5-6,9-14H,7-8H2,1-4H3,(H2,31,32)(H,35,37)(H,38,39)/t14-/m0/s1.
What are the key properties of 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]amino]cyclopropane-1-carboxylic acid?
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]amino]cyclopropane-1-carboxylic acid has a molecular weight of 567.02 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134588130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).