1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide

C20H24F2N4O3 — CID 46863093

IUPAC1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1COCC2)C(C)(C)C
InChIInChI=1S/C20H24F2N4O3/c1-20(2,3)17(19(28)23-4)24-18(27)16-12-10-29-8-7-15(12)26(25-16)11-5-6-13(21)14(22)9-11/h5-6,9,17H,7-8,10H2,1-4H3,(H,23,28)(H,24,27)/t17-/m1/s1
InChIKeySEYJUAZSKLOQEQ-QGZVFWFLSA-N
MW406.43 g/mol
LogP2.11
Rot. Bonds4

About 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide

1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide (PubChem CID 46863093) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
PubChem CID46863093
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1COCC2)C(C)(C)C
InChIInChI=1S/C20H24F2N4O3/c1-20(2,3)17(19(28)23-4)24-18(27)16-12-10-29-8-7-15(12)26(25-16)11-5-6-13(21)14(22)9-11/h5-6,9,17H,7-8,10H2,1-4H3,(H,23,28)(H,24,27)/t17-/m1/s1
InChIKeySEYJUAZSKLOQEQ-QGZVFWFLSA-N
XLogP2.11
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide with MolForge

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Related Compounds

1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
CID 61470330
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
CID 58054257
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55502618
3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 66660457
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55502212
3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide
CID 66997712
1-(3,4-difluorophenyl)-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55778022
1-(3,4-difluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 126781032
(6S)-3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 66660430
methyl 3-[[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 55775762
3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-1-carboxamide
CID 46862575
3-(3,4-difluorophenyl)-N-[(2S)-1-(2-fluoroethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-5,6,7,9-tetrahydroimidazo[5,1-c][1,4]oxazepine-1-carboxamide
CID 58054219

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide (CID 46863093) is 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide is CNC(=O)[C@@H](NC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1COCC2)C(C)(C)C.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
The InChIKey is SEYJUAZSKLOQEQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-20(2,3)17(19(28)23-4)24-18(27)16-12-10-29-8-7-15(12)26(25-16)11-5-6-13(21)14(22)9-11/h5-6,9,17H,7-8,10H2,1-4H3,(H,23,28)(H,24,27)/t17-/m1/s1.
What are the key properties of 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 46863093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).