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

C17H24F2N4O3 — CID 70786215

IUPAC(4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccnn3C(F)F)CC[C@H]21
InChIInChI=1S/C17H24F2N4O3/c1-26-10-2-8-22-13-6-9-21(11-12(13)3-4-15(22)24)16(25)14-5-7-20-23(14)17(18)19/h5,7,12-13,17H,2-4,6,8-11H2,1H3/t12-,13+/m0/s1
InChIKeyGWQCGUSWKJHXHS-QWHCGFSZSA-N
MW370.40 g/mol
LogP1.77
Rot. Bonds6

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

(4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70786215) has the molecular formula C17H24F2N4O3 and a molecular weight of 370.40 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70786215
Molecular FormulaC17H24F2N4O3
Molecular Weight370.40 g/mol
Exact Mass370.18
IUPAC Name(4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccnn3C(F)F)CC[C@H]21
InChIInChI=1S/C17H24F2N4O3/c1-26-10-2-8-22-13-6-9-21(11-12(13)3-4-15(22)24)16(25)14-5-7-20-23(14)17(18)19/h5,7,12-13,17H,2-4,6,8-11H2,1H3/t12-,13+/m0/s1
InChIKeyGWQCGUSWKJHXHS-QWHCGFSZSA-N
XLogP1.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)ethyl]-9-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
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2-Cyclopentyl-9-(1-methylpyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72907096
(1-ethyl-1H-pyrazol-5-yl)[2-(2-morpholinoethyl)piperidino]methanone
CID 53193449
2-(2-hydroxypropyl)-9-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72851888
2-Methyl-8-(1-methyl-1H-pyrazole-5-carbonyl)-3-(morpholine-4-carbonyl)-2,8-diazaspiro[4.5]decane
CID 91911305
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
4-{(1R,3aS,10aS,10bS)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl}-1-morpholino-1-butanone
CID 110875382
4-{(1R,3aS,10aS,10bS)-2-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl}-1-morpholino-1-butanone
CID 110875383
9-(1-Methyl-1H-pyrazole-5-carbonyl)-4-[4-(2-methylpropyl)piperazin-1-YL]-1-oxa-9-azaspiro[5.5]undecane
CID 124053671
(2-Ethylpyrazol-3-yl)-[4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 124053672

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70786215) is (4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccnn3C(F)F)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GWQCGUSWKJHXHS-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24F2N4O3/c1-26-10-2-8-22-13-6-9-21(11-12(13)3-4-15(22)24)16(25)14-5-7-20-23(14)17(18)19/h5,7,12-13,17H,2-4,6,8-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 370.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70786215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).