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

C32H38ClFN6O2 — CID 154589391

IUPAC5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-propan-2-yloxybenzamide
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCc3ccc(N4CCC(C)CC4)cc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C32H38ClFN6O2/c1-18(2)42-29-24(20(4)31-38-21(5)28-30(35)36-12-15-40(28)31)16-25(33)27(34)26(29)32(41)37-17-22-6-8-23(9-7-22)39-13-10-19(3)11-14-39/h6-9,12,15-16,18-20H,10-11,13-14,17H2,1-5H3,(H2,35,36)(H,37,41)
InChIKeyXPHIBPNKGRINME-UHFFFAOYSA-N
MW593.15 g/mol
LogP6.52
Rot. Bonds8

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

5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-propan-2-yloxybenzamide (PubChem CID 154589391) has the molecular formula C32H38ClFN6O2 and a molecular weight of 593.15 g/mol. Its IUPAC name is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-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-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-propan-2-yloxybenzamide
PubChem CID154589391
Molecular FormulaC32H38ClFN6O2
Molecular Weight593.15 g/mol
Exact Mass592.27
IUPAC Name5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-propan-2-yloxybenzamide
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCc3ccc(N4CCC(C)CC4)cc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C32H38ClFN6O2/c1-18(2)42-29-24(20(4)31-38-21(5)28-30(35)36-12-15-40(28)31)16-25(33)27(34)26(29)32(41)37-17-22-6-8-23(9-7-22)39-13-10-19(3)11-14-39/h6-9,12,15-16,18-20H,10-11,13-14,17H2,1-5H3,(H2,35,36)(H,37,41)
InChIKeyXPHIBPNKGRINME-UHFFFAOYSA-N
XLogP6.52
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.15
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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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-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-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-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-propan-2-yloxybenzamide (CID 154589391) is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-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-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-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-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-propan-2-yloxybenzamide is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCc3ccc(N4CCC(C)CC4)cc3)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-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-propan-2-yloxybenzamide?
The InChIKey is XPHIBPNKGRINME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClFN6O2/c1-18(2)42-29-24(20(4)31-38-21(5)28-30(35)36-12-15-40(28)31)16-25(33)27(34)26(29)32(41)37-17-22-6-8-23(9-7-22)39-13-10-19(3)11-14-39/h6-9,12,15-16,18-20H,10-11,13-14,17H2,1-5H3,(H2,35,36)(H,37,41).
What are the key properties of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-propan-2-yloxybenzamide?
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-propan-2-yloxybenzamide has a molecular weight of 593.15 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 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-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-6-propan-2-yloxybenzamide is sourced from PubChem (CID 154589391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).