[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

C20H25FN4O — CID 110133543

IUPAC[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESCN1CCC[C@@H]2N(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CCC[C@@]21C
InChIInChI=1S/C20H25FN4O/c1-20-10-4-12-25(18(20)5-3-11-24(20)2)19(26)17-13-16(22-23-17)14-6-8-15(21)9-7-14/h6-9,13,18H,3-5,10-12H2,1-2H3,(H,22,23)/t18-,20-/m0/s1
InChIKeyOQDVQRCALHSFIS-ICSRJNTNSA-N
MW356.44 g/mol
LogP3.30
Rot. Bonds2

About [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 110133543) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID110133543
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC Name[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESCN1CCC[C@@H]2N(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CCC[C@@]21C
InChIInChI=1S/C20H25FN4O/c1-20-10-4-12-25(18(20)5-3-11-24(20)2)19(26)17-13-16(22-23-17)14-6-8-15(21)9-7-14/h6-9,13,18H,3-5,10-12H2,1-2H3,(H,22,23)/t18-,20-/m0/s1
InChIKeyOQDVQRCALHSFIS-ICSRJNTNSA-N
XLogP3.30
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (CID 110133543) is [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is CN1CCC[C@@H]2N(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CCC[C@@]21C.
What is the InChIKey of [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is OQDVQRCALHSFIS-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-20-10-4-12-25(18(20)5-3-11-24(20)2)19(26)17-13-16(22-23-17)14-6-8-15(21)9-7-14/h6-9,13,18H,3-5,10-12H2,1-2H3,(H,22,23)/t18-,20-/m0/s1.
What are the key properties of [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 356.44 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 110133543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).