4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C34H32F3N7O3 — CID 138601013

IUPAC4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OCc3ccccc3)c3c(N)nccn23)C1
InChIInChI=1S/C34H32F3N7O3/c1-2-28(45)43-15-6-9-23(19-43)32-42-29(30-31(38)40-14-16-44(30)32)25-11-10-22(17-26(25)47-20-21-7-4-3-5-8-21)33(46)41-27-18-24(12-13-39-27)34(35,36)37/h3-5,7-8,10-14,16-18,23H,2,6,9,15,19-20H2,1H3,(H2,38,40)(H,39,41,46)
InChIKeyWZHNGHFQJVMJOV-UHFFFAOYSA-N
MW643.67 g/mol
LogP6.34
Rot. Bonds8

About 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 138601013) has the molecular formula C34H32F3N7O3 and a molecular weight of 643.67 g/mol. Its IUPAC name is 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID138601013
Molecular FormulaC34H32F3N7O3
Molecular Weight643.67 g/mol
Exact Mass643.25
IUPAC Name4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OCc3ccccc3)c3c(N)nccn23)C1
InChIInChI=1S/C34H32F3N7O3/c1-2-28(45)43-15-6-9-23(19-43)32-42-29(30-31(38)40-14-16-44(30)32)25-11-10-22(17-26(25)47-20-21-7-4-3-5-8-21)33(46)41-27-18-24(12-13-39-27)34(35,36)37/h3-5,7-8,10-14,16-18,23H,2,6,9,15,19-20H2,1H3,(H2,38,40)(H,39,41,46)
InChIKeyWZHNGHFQJVMJOV-UHFFFAOYSA-N
XLogP6.34
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 138601013) is 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OCc3ccccc3)c3c(N)nccn23)C1.
What is the InChIKey of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is WZHNGHFQJVMJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O3/c1-2-28(45)43-15-6-9-23(19-43)32-42-29(30-31(38)40-14-16-44(30)32)25-11-10-22(17-26(25)47-20-21-7-4-3-5-8-21)33(46)41-27-18-24(12-13-39-27)34(35,36)37/h3-5,7-8,10-14,16-18,23H,2,6,9,15,19-20H2,1H3,(H2,38,40)(H,39,41,46).
What are the key properties of 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 643.67 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-phenylmethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 138601013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).