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

C16H16ClF2N5O — CID 137291464

IUPAC4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccncc2)nc(N2CCN3CC(F)(F)C[C@H]3C2)c1Cl
InChIInChI=1S/C16H16ClF2N5O/c17-12-14(21-13(22-15(12)25)10-1-3-20-4-2-10)23-5-6-24-9-16(18,19)7-11(24)8-23/h1-4,11H,5-9H2,(H,21,22,25)/t11-/m0/s1
InChIKeyGEHPZVZIZVJBDJ-NSHDSACASA-N
MW367.79 g/mol
LogP2.01
Rot. Bonds2

About 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-pyridin-4-yl-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-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 137291464) has the molecular formula C16H16ClF2N5O and a molecular weight of 367.79 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-pyridin-4-yl-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-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID137291464
Molecular FormulaC16H16ClF2N5O
Molecular Weight367.79 g/mol
Exact Mass367.10
IUPAC Name4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccncc2)nc(N2CCN3CC(F)(F)C[C@H]3C2)c1Cl
InChIInChI=1S/C16H16ClF2N5O/c17-12-14(21-13(22-15(12)25)10-1-3-20-4-2-10)23-5-6-24-9-16(18,19)7-11(24)8-23/h1-4,11H,5-9H2,(H,21,22,25)/t11-/m0/s1
InChIKeyGEHPZVZIZVJBDJ-NSHDSACASA-N
XLogP2.01
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-pyridin-4-yl-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-pyridin-4-yl-1H-pyrimidin-6-one (CID 137291464) is 4-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-chloro-2-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccncc2)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-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is GEHPZVZIZVJBDJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClF2N5O/c17-12-14(21-13(22-15(12)25)10-1-3-20-4-2-10)23-5-6-24-9-16(18,19)7-11(24)8-23/h1-4,11H,5-9H2,(H,21,22,25)/t11-/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-pyridin-4-yl-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-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 367.79 g/mol, XLogP of 2.01, 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-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137291464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).