4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

C16H15ClF3N5O — CID 137289053

IUPAC4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN3CC(F)(F)C[C@H]3C2)c1Cl
InChIInChI=1S/C16H15ClF3N5O/c17-12-14(24-3-4-25-8-16(19,20)6-10(25)7-24)22-13(23-15(12)26)9-1-2-21-11(18)5-9/h1-2,5,10H,3-4,6-8H2,(H,22,23,26)/t10-/m0/s1
InChIKeyAPCWGXBJEJYDHV-JTQLQIEISA-N
MW385.78 g/mol
LogP2.15
Rot. Bonds2

About 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137289053) has the molecular formula C16H15ClF3N5O and a molecular weight of 385.78 g/mol. Its IUPAC name is 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137289053
Molecular FormulaC16H15ClF3N5O
Molecular Weight385.78 g/mol
Exact Mass385.09
IUPAC Name4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN3CC(F)(F)C[C@H]3C2)c1Cl
InChIInChI=1S/C16H15ClF3N5O/c17-12-14(24-3-4-25-8-16(19,20)6-10(25)7-24)22-13(23-15(12)26)9-1-2-21-11(18)5-9/h1-2,5,10H,3-4,6-8H2,(H,22,23,26)/t10-/m0/s1
InChIKeyAPCWGXBJEJYDHV-JTQLQIEISA-N
XLogP2.15
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 137289053) is 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN3CC(F)(F)C[C@H]3C2)c1Cl.
What is the InChIKey of 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is APCWGXBJEJYDHV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15ClF3N5O/c17-12-14(24-3-4-25-8-16(19,20)6-10(25)7-24)22-13(23-15(12)26)9-1-2-21-11(18)5-9/h1-2,5,10H,3-4,6-8H2,(H,22,23,26)/t10-/m0/s1.
What are the key properties of 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 385.78 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137289053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).