(4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H26F2N4O2 — CID 70704379

IUPAC(4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3ccn(C(F)F)n3)CC[C@H]21
InChIInChI=1S/C18H26F2N4O2/c1-12(2)5-9-23-15-7-8-22(11-13(15)3-4-16(23)25)17(26)14-6-10-24(21-14)18(19)20/h6,10,12-13,15,18H,3-5,7-9,11H2,1-2H3/t13-,15+/m0/s1
InChIKeyCBRFVFXIFDYZRC-DZGCQCFKSA-N
MW368.43 g/mol
LogP2.78
Rot. Bonds5

About (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70704379) has the molecular formula C18H26F2N4O2 and a molecular weight of 368.43 g/mol. Its IUPAC name is (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70704379
Molecular FormulaC18H26F2N4O2
Molecular Weight368.43 g/mol
Exact Mass368.20
IUPAC Name(4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3ccn(C(F)F)n3)CC[C@H]21
InChIInChI=1S/C18H26F2N4O2/c1-12(2)5-9-23-15-7-8-22(11-13(15)3-4-16(23)25)17(26)14-6-10-24(21-14)18(19)20/h6,10,12-13,15,18H,3-5,7-9,11H2,1-2H3/t13-,15+/m0/s1
InChIKeyCBRFVFXIFDYZRC-DZGCQCFKSA-N
XLogP2.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

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2-Cyclopentyl-9-(1-methylpyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
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[(2S,4S)-1-(1-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110875997
2-Ethyl-6-(1-methylpyrazole-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118738748
1'-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine
CID 56864432
1-Ethyl-N-[(2-oxo-1,2,3,4,4A,5,6,7-octahydroquinolin-4A-YL)methyl]-1H-pyrazole-3-carboxamide
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(1-ethyl-1H-pyrazol-3-yl){4-[(4-methylpiperidino)methyl]-1-azepanyl}methanone
CID 91919817
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194861
N-(Cyclopropylmethyl)-4-{(1R,3AS,10AR,10BS)-2-[(1-ethyl-1H-pyrazol-3-YL)carbonyl]decahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL}butanamide
CID 110194862
4-{(1R,3AS,10AR,10BS)-2-[(1-Ethyl-1H-pyrazol-5-YL)carbonyl]decahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL}-N-methylbutanamide
CID 110194907
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CID 110199403

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70704379) is (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3ccn(C(F)F)n3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is CBRFVFXIFDYZRC-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H26F2N4O2/c1-12(2)5-9-23-15-7-8-22(11-13(15)3-4-16(23)25)17(26)14-6-10-24(21-14)18(19)20/h6,10,12-13,15,18H,3-5,7-9,11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 368.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70704379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).