[(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H20ClF3N4O — CID 71547637

IUPAC[(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN2C[C@@H](Nc3ccc(Cl)cn3)C[C@H]2C1
InChIInChI=1S/C20H20ClF3N4O/c21-15-4-5-18(25-10-15)26-16-9-17-12-28(7-6-27(17)11-16)19(29)13-2-1-3-14(8-13)20(22,23)24/h1-5,8,10,16-17H,6-7,9,11-12H2,(H,25,26)/t16-,17-/m0/s1
InChIKeyUKSDGLVEARKRPC-IRXDYDNUSA-N
MW424.85 g/mol
LogP3.76
Rot. Bonds3

About [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone

[(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 71547637) has the molecular formula C20H20ClF3N4O and a molecular weight of 424.85 g/mol. Its IUPAC name is [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID71547637
Molecular FormulaC20H20ClF3N4O
Molecular Weight424.85 g/mol
Exact Mass424.13
IUPAC Name[(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN2C[C@@H](Nc3ccc(Cl)cn3)C[C@H]2C1
InChIInChI=1S/C20H20ClF3N4O/c21-15-4-5-18(25-10-15)26-16-9-17-12-28(7-6-27(17)11-16)19(29)13-2-1-3-14(8-13)20(22,23)24/h1-5,8,10,16-17H,6-7,9,11-12H2,(H,25,26)/t16-,17-/m0/s1
InChIKeyUKSDGLVEARKRPC-IRXDYDNUSA-N
XLogP3.76
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 71547637) is [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCN2C[C@@H](Nc3ccc(Cl)cn3)C[C@H]2C1.
What is the InChIKey of [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is UKSDGLVEARKRPC-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H20ClF3N4O/c21-15-4-5-18(25-10-15)26-16-9-17-12-28(7-6-27(17)11-16)19(29)13-2-1-3-14(8-13)20(22,23)24/h1-5,8,10,16-17H,6-7,9,11-12H2,(H,25,26)/t16-,17-/m0/s1.
What are the key properties of [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 424.85 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8aS)-7-[(5-chloro-2-pyridinyl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 71547637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).