(3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

C20H21FN4O — CID 110138689

IUPAC(3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESO=C1N(CC2CC2)[C@H]2CC[C@@H](c3cnccn3)[C@H]2N1c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O/c21-14-3-5-15(6-4-14)25-19-16(17-11-22-9-10-23-17)7-8-18(19)24(20(25)26)12-13-1-2-13/h3-6,9-11,13,16,18-19H,1-2,7-8,12H2/t16-,18-,19+/m0/s1
InChIKeyCCAFQFWPHNBVPN-YTQUADARSA-N
MW352.41 g/mol
LogP3.58
Rot. Bonds4

About (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

(3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (PubChem CID 110138689) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
PubChem CID110138689
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name(3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESO=C1N(CC2CC2)[C@H]2CC[C@@H](c3cnccn3)[C@H]2N1c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O/c21-14-3-5-15(6-4-14)25-19-16(17-11-22-9-10-23-17)7-8-18(19)24(20(25)26)12-13-1-2-13/h3-6,9-11,13,16,18-19H,1-2,7-8,12H2/t16-,18-,19+/m0/s1
InChIKeyCCAFQFWPHNBVPN-YTQUADARSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one with MolForge

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Related Compounds

(3aR,4R,6aS)-1-methyl-4-pyrazin-2-yl-3-(pyridin-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 110140089
(3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 110148452
(3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one
CID 155985816
benzene;2-[(1S,2R)-2-pyrazin-2-ylcyclobutyl]pyrazine
CID 144818057
2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]pyrazine
CID 95844720
1-(4-fluorophenyl)-5-pyridin-2-ylimidazolidin-2-one
CID 82132304
(3aS,6aR)-4-(cyclopropylmethyl)-1-pyrazin-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98820948
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]pyrazine
CID 95823928
2-methyl-3-pyrazin-2-ylcyclopentan-1-ol
CID 64909231
(4R,5R)-5-(4-fluorophenyl)-4-(6-pyrazin-2-yl-2-pyridinyl)-1,3-oxazolidin-2-one
CID 69281962
trans-(1R,2S)-2-pyrazin-2-ylcyclopentan-1-ol
CID 130127546
2-pyrazin-2-ylcyclohexan-1-ol
CID 63968400

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The IUPAC name of (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (CID 110138689) is (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.
What is the SMILES notation for (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The canonical SMILES for (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is O=C1N(CC2CC2)[C@H]2CC[C@@H](c3cnccn3)[C@H]2N1c1ccc(F)cc1.
What is the InChIKey of (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The InChIKey is CCAFQFWPHNBVPN-YTQUADARSA-N. The full InChI is InChI=1S/C20H21FN4O/c21-14-3-5-15(6-4-14)25-19-16(17-11-22-9-10-23-17)7-8-18(19)24(20(25)26)12-13-1-2-13/h3-6,9-11,13,16,18-19H,1-2,7-8,12H2/t16-,18-,19+/m0/s1.
What are the key properties of (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
(3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one has a molecular weight of 352.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-pyrazin-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is sourced from PubChem (CID 110138689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).