5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide

C27H27ClF4N6O2 — CID 138462817

IUPAC5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)N[C@H](C)c3ccnc(C(F)(F)F)c3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C27H27ClF4N6O2/c1-12(2)40-23-17(13(3)25-36-15(5)22-24(33)35-8-9-38(22)25)11-18(28)21(29)20(23)26(39)37-14(4)16-6-7-34-19(10-16)27(30,31)32/h6-14H,1-5H3,(H2,33,35)(H,37,39)/t13-,14+/m0/s1
InChIKeyLJAHLZNMYZWODS-UONOGXRCSA-N
MW579.00 g/mol
LogP6.26
Rot. Bonds7

About 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide (PubChem CID 138462817) has the molecular formula C27H27ClF4N6O2 and a molecular weight of 579.00 g/mol. Its IUPAC name is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound Name5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide
PubChem CID138462817
Molecular FormulaC27H27ClF4N6O2
Molecular Weight579.00 g/mol
Exact Mass578.18
IUPAC Name5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide
SMILESCc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)N[C@H](C)c3ccnc(C(F)(F)F)c3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C27H27ClF4N6O2/c1-12(2)40-23-17(13(3)25-36-15(5)22-24(33)35-8-9-38(22)25)11-18(28)21(29)20(23)26(39)37-14(4)16-6-7-34-19(10-16)27(30,31)32/h6-14H,1-5H3,(H2,33,35)(H,37,39)/t13-,14+/m0/s1
InChIKeyLJAHLZNMYZWODS-UONOGXRCSA-N
XLogP6.26
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.00
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide?
The IUPAC name of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide (CID 138462817) is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide.
What is the SMILES notation for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide?
The canonical SMILES for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)N[C@H](C)c3ccnc(C(F)(F)F)c3)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-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide?
The InChIKey is LJAHLZNMYZWODS-UONOGXRCSA-N. The full InChI is InChI=1S/C27H27ClF4N6O2/c1-12(2)40-23-17(13(3)25-36-15(5)22-24(33)35-8-9-38(22)25)11-18(28)21(29)20(23)26(39)37-14(4)16-6-7-34-19(10-16)27(30,31)32/h6-14H,1-5H3,(H2,33,35)(H,37,39)/t13-,14+/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-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide?
5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide has a molecular weight of 579.00 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 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-6-propan-2-yloxy-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 138462817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).