(4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C32H33FN4O — CID 26348493

IUPAC(4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC[C@@H]2N1CCc1cccc(F)c1
InChIInChI=1S/C32H33FN4O/c33-28-11-7-8-24(20-28)16-19-36-30-17-18-35(21-26(30)14-15-31(36)38)22-27-23-37(29-12-5-2-6-13-29)34-32(27)25-9-3-1-4-10-25/h1-13,20,23,26,30H,14-19,21-22H2/t26-,30+/m1/s1
InChIKeyYGKNWGNBGCBVNW-VIZCGCQYSA-N
MW508.64 g/mol
LogP5.73
Rot. Bonds7

About (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 26348493) has the molecular formula C32H33FN4O and a molecular weight of 508.64 g/mol. Its IUPAC name is (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID26348493
Molecular FormulaC32H33FN4O
Molecular Weight508.64 g/mol
Exact Mass508.26
IUPAC Name(4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC[C@@H]2N1CCc1cccc(F)c1
InChIInChI=1S/C32H33FN4O/c33-28-11-7-8-24(20-28)16-19-36-30-17-18-35(21-26(30)14-15-31(36)38)22-27-23-37(29-12-5-2-6-13-29)34-32(27)25-9-3-1-4-10-25/h1-13,20,23,26,30H,14-19,21-22H2/t26-,30+/m1/s1
InChIKeyYGKNWGNBGCBVNW-VIZCGCQYSA-N
XLogP5.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,8aS)-6-[(3-fluorophenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133127214
(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42471535
(3R)-1-[(1,3-diphenylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 94163079
(3S)-1-[(1,3-diphenylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 94163078
(4aR,8aS)-1-[2-(2-methoxyphenyl)ethyl]-6-[(4-phenylphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56858140
(4aR,8aS)-6-(1,3-benzodioxole-5-carbonyl)-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26274530
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-pyrazolidin-3-ylpiperidine
CID 75099598
(4aS,8aR)-6-[(5-fluoro-2-methoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56905158
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide
CID 9140809
(3R)-1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 51634375
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 45251638
4-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-1-methylpiperazin-2-one
CID 70768807

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 26348493) is (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC[C@@H]2N1CCc1cccc(F)c1.
What is the InChIKey of (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YGKNWGNBGCBVNW-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H33FN4O/c33-28-11-7-8-24(20-28)16-19-36-30-17-18-35(21-26(30)14-15-31(36)38)22-27-23-37(29-12-5-2-6-13-29)34-32(27)25-9-3-1-4-10-25/h1-13,20,23,26,30H,14-19,21-22H2/t26-,30+/m1/s1.
What are the key properties of (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 508.64 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26348493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).