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]pyrrolidine-2-carboxylic acid

C28H28ClFN6O4 — CID 134600902

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]pyrrolidine-2-carboxylic acid
SMILESCc1nc(Cc2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCCC4C(=O)O)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C28H28ClFN6O4/c1-14(2)40-25-17(12-21-34-15(3)24-26(31)32-8-10-36(21)24)11-18(29)23(30)22(25)16-6-7-19(33-13-16)27(37)35-9-4-5-20(35)28(38)39/h6-8,10-11,13-14,20H,4-5,9,12H2,1-3H3,(H2,31,32)(H,38,39)
InChIKeyKCOAVTFZSSCYIE-UHFFFAOYSA-N
MW567.02 g/mol
LogP4.54
Rot. Bonds7

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]pyrrolidine-2-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]pyrrolidine-2-carboxylic acid (PubChem CID 134600902) has the molecular formula C28H28ClFN6O4 and a molecular weight of 567.02 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]pyrrolidine-2-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]pyrrolidine-2-carboxylic acid
PubChem CID134600902
Molecular FormulaC28H28ClFN6O4
Molecular Weight567.02 g/mol
Exact Mass566.18
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]pyrrolidine-2-carboxylic acid
SMILESCc1nc(Cc2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCCC4C(=O)O)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C28H28ClFN6O4/c1-14(2)40-25-17(12-21-34-15(3)24-26(31)32-8-10-36(21)24)11-18(29)23(30)22(25)16-6-7-19(33-13-16)27(37)35-9-4-5-20(35)28(38)39/h6-8,10-11,13-14,20H,4-5,9,12H2,1-3H3,(H2,31,32)(H,38,39)
InChIKeyKCOAVTFZSSCYIE-UHFFFAOYSA-N
XLogP4.54
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.02
LogP ≤ 54.54
H-Bond Donors ≤ 52
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]pyrrolidine-2-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]pyrrolidine-2-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]pyrrolidine-2-carboxylic acid (CID 134600902) 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]pyrrolidine-2-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]pyrrolidine-2-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]pyrrolidine-2-carboxylic acid is Cc1nc(Cc2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCCC4C(=O)O)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]pyrrolidine-2-carboxylic acid?
The InChIKey is KCOAVTFZSSCYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O4/c1-14(2)40-25-17(12-21-34-15(3)24-26(31)32-8-10-36(21)24)11-18(29)23(30)22(25)16-6-7-19(33-13-16)27(37)35-9-4-5-20(35)28(38)39/h6-8,10-11,13-14,20H,4-5,9,12H2,1-3H3,(H2,31,32)(H,38,39).
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]pyrrolidine-2-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]pyrrolidine-2-carboxylic acid has a molecular weight of 567.02 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 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]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134600902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).