4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H22ClF4N7O2 — CID 90282985

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3cc(F)c(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c12
InChIInChI=1S/C27H22ClF4N7O2/c28-18-10-17(26(41)36-20-9-14(5-6-34-20)27(30,31)32)19(29)11-16(18)22-23-24(33)35-7-8-38(23)25(37-22)13-1-2-15-3-4-21(40)39(15)12-13/h5-11,13,15H,1-4,12H2,(H2,33,35)(H,34,36,41)/t13-,15+/m1/s1
InChIKeyIRCPBVSNDASNRE-HIFRSBDPSA-N
MW587.97 g/mol
LogP5.31
Rot. Bonds4

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90282985) has the molecular formula C27H22ClF4N7O2 and a molecular weight of 587.97 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90282985
Molecular FormulaC27H22ClF4N7O2
Molecular Weight587.97 g/mol
Exact Mass587.15
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3cc(F)c(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c12
InChIInChI=1S/C27H22ClF4N7O2/c28-18-10-17(26(41)36-20-9-14(5-6-34-20)27(30,31)32)19(29)11-16(18)22-23-24(33)35-7-8-38(23)25(37-22)13-1-2-15-3-4-21(40)39(15)12-13/h5-11,13,15H,1-4,12H2,(H2,33,35)(H,34,36,41)/t13-,15+/m1/s1
InChIKeyIRCPBVSNDASNRE-HIFRSBDPSA-N
XLogP5.31
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.97
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90282985) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3cc(F)c(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c12.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IRCPBVSNDASNRE-HIFRSBDPSA-N. The full InChI is InChI=1S/C27H22ClF4N7O2/c28-18-10-17(26(41)36-20-9-14(5-6-34-20)27(30,31)32)19(29)11-16(18)22-23-24(33)35-7-8-38(23)25(37-22)13-1-2-15-3-4-21(40)39(15)12-13/h5-11,13,15H,1-4,12H2,(H2,33,35)(H,34,36,41)/t13-,15+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 587.97 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-chloro-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90282985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).