5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide

C24H29ClFN5O3 — CID 138462920

IUPAC5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NC3(C)CC(O)C3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C24H29ClFN5O3/c1-11(2)34-20-15(12(3)22-29-13(4)19-21(27)28-6-7-31(19)22)8-16(25)18(26)17(20)23(33)30-24(5)9-14(32)10-24/h6-8,11-12,14,32H,9-10H2,1-5H3,(H2,27,28)(H,30,33)
InChIKeyXMDBJXBNTYSUIZ-UHFFFAOYSA-N
MW489.98 g/mol
LogP3.99
Rot. Bonds6

About 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide

5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide (PubChem CID 138462920) has the molecular formula C24H29ClFN5O3 and a molecular weight of 489.98 g/mol. Its IUPAC name is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide
PubChem CID138462920
Molecular FormulaC24H29ClFN5O3
Molecular Weight489.98 g/mol
Exact Mass489.19
IUPAC Name5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NC3(C)CC(O)C3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C24H29ClFN5O3/c1-11(2)34-20-15(12(3)22-29-13(4)19-21(27)28-6-7-31(19)22)8-16(25)18(26)17(20)23(33)30-24(5)9-14(32)10-24/h6-8,11-12,14,32H,9-10H2,1-5H3,(H2,27,28)(H,30,33)
InChIKeyXMDBJXBNTYSUIZ-UHFFFAOYSA-N
XLogP3.99
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

bis(5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-(1,3-dimethylcyclobutyl)-2-fluoro-6-propan-2-yloxybenzamide);5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,2S)-2-methylcyclopentyl]-6-propan-2-yloxybenzamide;sulfane
CID 163450434
N-(1-acetylcyclopropyl)-5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzamide
CID 163504588
1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid
CID 138462782
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1R,2R)-2-hydroxycyclobutyl]-6-propan-2-yloxybenzamide
CID 175019801
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-cyclobutyl-2-fluoro-6-propan-2-yloxybenzamide
CID 166931131
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[(dimethylamino)methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane
CID 159417340
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-(ethoxymethyl)cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide
CID 138463167
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzamide
CID 138462996
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;sulfane
CID 160531522
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(oxan-4-ylmethyl)-6-propan-2-yloxybenzamide
CID 138462907
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[1-(ethoxymethyl)cyclopropyl]-2-fluoro-6-propan-2-yloxybenzamide;5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,3R)-3-hydroxycyclopentyl]-6-propan-2-yloxybenzamide;5-[(1R)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[(1S,3R)-3-hydroxycyclopentyl]-6-propan-2-yloxybenzamide;sulfane
CID 163612846
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-N-[2-(dimethylamino)ethyl]-2-fluoro-6-propan-2-yloxybenzamide
CID 138462790

Frequently Asked Questions

What is the IUPAC name of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide?
The IUPAC name of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide (CID 138462920) is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide?
The canonical SMILES for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NC3(C)CC(O)C3)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide?
The InChIKey is XMDBJXBNTYSUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5O3/c1-11(2)34-20-15(12(3)22-29-13(4)19-21(27)28-6-7-31(19)22)8-16(25)18(26)17(20)23(33)30-24(5)9-14(32)10-24/h6-8,11-12,14,32H,9-10H2,1-5H3,(H2,27,28)(H,30,33).
What are the key properties of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide?
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide has a molecular weight of 489.98 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(3-hydroxy-1-methylcyclobutyl)-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138462920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).