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

C27H26ClFN6O4 — CID 134600782

IUPAC1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCc1nc(Cc2cc(Cl)c(F)c(-c3ccc(C(=O)NC4(C(=O)O)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C27H26ClFN6O4/c1-13(2)39-23-16(11-19-33-14(3)22-24(30)31-8-9-35(19)22)10-17(28)21(29)20(23)15-4-5-18(32-12-15)25(36)34-27(6-7-27)26(37)38/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H2,30,31)(H,34,36)(H,37,38)
InChIKeyKAAYIENILJBYJS-UHFFFAOYSA-N
MW552.99 g/mol
LogP4.20
Rot. Bonds8

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

1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 134600782) has the molecular formula C27H26ClFN6O4 and a molecular weight of 552.99 g/mol. Its IUPAC name is 1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID134600782
Molecular FormulaC27H26ClFN6O4
Molecular Weight552.99 g/mol
Exact Mass552.17
IUPAC Name1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCc1nc(Cc2cc(Cl)c(F)c(-c3ccc(C(=O)NC4(C(=O)O)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C27H26ClFN6O4/c1-13(2)39-23-16(11-19-33-14(3)22-24(30)31-8-9-35(19)22)10-17(28)21(29)20(23)15-4-5-18(32-12-15)25(36)34-27(6-7-27)26(37)38/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H2,30,31)(H,34,36)(H,37,38)
InChIKeyKAAYIENILJBYJS-UHFFFAOYSA-N
XLogP4.20
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.99
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-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-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 134600782) is 1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-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-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is Cc1nc(Cc2cc(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-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is KAAYIENILJBYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O4/c1-13(2)39-23-16(11-19-33-14(3)22-24(30)31-8-9-35(19)22)10-17(28)21(29)20(23)15-4-5-18(32-12-15)25(36)34-27(6-7-27)26(37)38/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H2,30,31)(H,34,36)(H,37,38).
What are the key properties of 1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 552.99 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134600782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).