5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide

C25H31ClFN5O3 — CID 138462819

IUPAC5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3CCC(O)CC3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C25H31ClFN5O3/c1-12(2)35-22-17(13(3)24-30-14(4)21-23(28)29-9-10-32(21)24)11-18(26)20(27)19(22)25(34)31-15-5-7-16(33)8-6-15/h9-13,15-16,33H,5-8H2,1-4H3,(H2,28,29)(H,31,34)/t13-,15?,16?/m0/s1
InChIKeyDRUOCHKCGOFLMV-JEYLPNPQSA-N
MW504.01 g/mol
LogP4.38
Rot. Bonds6

About 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide (PubChem CID 138462819) has the molecular formula C25H31ClFN5O3 and a molecular weight of 504.01 g/mol. Its IUPAC name is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide
PubChem CID138462819
Molecular FormulaC25H31ClFN5O3
Molecular Weight504.01 g/mol
Exact Mass503.21
IUPAC Name5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3CCC(O)CC3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C25H31ClFN5O3/c1-12(2)35-22-17(13(3)24-30-14(4)21-23(28)29-9-10-32(21)24)11-18(26)20(27)19(22)25(34)31-15-5-7-16(33)8-6-15/h9-13,15-16,33H,5-8H2,1-4H3,(H2,28,29)(H,31,34)/t13-,15?,16?/m0/s1
InChIKeyDRUOCHKCGOFLMV-JEYLPNPQSA-N
XLogP4.38
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide?
The IUPAC name of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide (CID 138462819) is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide?
The canonical SMILES for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NC3CCC(O)CC3)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide?
The InChIKey is DRUOCHKCGOFLMV-JEYLPNPQSA-N. The full InChI is InChI=1S/C25H31ClFN5O3/c1-12(2)35-22-17(13(3)24-30-14(4)21-23(28)29-9-10-32(21)24)11-18(26)20(27)19(22)25(34)31-15-5-7-16(33)8-6-15/h9-13,15-16,33H,5-8H2,1-4H3,(H2,28,29)(H,31,34)/t13-,15?,16?/m0/s1.
What are the key properties of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide?
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide has a molecular weight of 504.01 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138462819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).