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

C29H27ClFN5O2 — CID 138462773

IUPAC5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-naphthalen-2-yl-6-propan-2-yloxybenzamide
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)Nc3ccc4ccccc4c3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H27ClFN5O2/c1-15(2)38-26-21(16(3)28-34-17(4)25-27(32)33-11-12-36(25)28)14-22(30)24(31)23(26)29(37)35-20-10-9-18-7-5-6-8-19(18)13-20/h5-16H,1-4H3,(H2,32,33)(H,35,37)/t16-/m0/s1
InChIKeyUOJBSYVHOSVNJP-INIZCTEOSA-N
MW532.02 g/mol
LogP6.76
Rot. Bonds6

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

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-naphthalen-2-yl-6-propan-2-yloxybenzamide (PubChem CID 138462773) has the molecular formula C29H27ClFN5O2 and a molecular weight of 532.02 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-naphthalen-2-yl-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-naphthalen-2-yl-6-propan-2-yloxybenzamide
PubChem CID138462773
Molecular FormulaC29H27ClFN5O2
Molecular Weight532.02 g/mol
Exact Mass531.18
IUPAC Name5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-naphthalen-2-yl-6-propan-2-yloxybenzamide
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)Nc3ccc4ccccc4c3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C29H27ClFN5O2/c1-15(2)38-26-21(16(3)28-34-17(4)25-27(32)33-11-12-36(25)28)14-22(30)24(31)23(26)29(37)35-20-10-9-18-7-5-6-8-19(18)13-20/h5-16H,1-4H3,(H2,32,33)(H,35,37)/t16-/m0/s1
InChIKeyUOJBSYVHOSVNJP-INIZCTEOSA-N
XLogP6.76
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-naphthalen-2-yl-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-naphthalen-2-yl-6-propan-2-yloxybenzamide (CID 138462773) is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-naphthalen-2-yl-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-naphthalen-2-yl-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-naphthalen-2-yl-6-propan-2-yloxybenzamide is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)Nc3ccc4ccccc4c3)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-naphthalen-2-yl-6-propan-2-yloxybenzamide?
The InChIKey is UOJBSYVHOSVNJP-INIZCTEOSA-N. The full InChI is InChI=1S/C29H27ClFN5O2/c1-15(2)38-26-21(16(3)28-34-17(4)25-27(32)33-11-12-36(25)28)14-22(30)24(31)23(26)29(37)35-20-10-9-18-7-5-6-8-19(18)13-20/h5-16H,1-4H3,(H2,32,33)(H,35,37)/t16-/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-naphthalen-2-yl-6-propan-2-yloxybenzamide?
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-naphthalen-2-yl-6-propan-2-yloxybenzamide has a molecular weight of 532.02 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-naphthalen-2-yl-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138462773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).