4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide

C19H21F4N5O2 — CID 166528452

IUPAC4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide
SMILESCc1c(C(C)(F)F)nn(CC2(C)CC(F)(F)C2)c1C(=O)Nc1ccnc(C(N)=O)c1
InChIInChI=1S/C19H21F4N5O2/c1-10-13(16(30)26-11-4-5-25-12(6-11)15(24)29)28(27-14(10)18(3,20)21)9-17(2)7-19(22,23)8-17/h4-6H,7-9H2,1-3H3,(H2,24,29)(H,25,26,30)
InChIKeyQIGMXKVBEBRDKO-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.48
Rot. Bonds6

About 4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide

4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 166528452) has the molecular formula C19H21F4N5O2 and a molecular weight of 427.40 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide
PubChem CID166528452
Molecular FormulaC19H21F4N5O2
Molecular Weight427.40 g/mol
Exact Mass427.16
IUPAC Name4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide
SMILESCc1c(C(C)(F)F)nn(CC2(C)CC(F)(F)C2)c1C(=O)Nc1ccnc(C(N)=O)c1
InChIInChI=1S/C19H21F4N5O2/c1-10-13(16(30)26-11-4-5-25-12(6-11)15(24)29)28(27-14(10)18(3,20)21)9-17(2)7-19(22,23)8-17/h4-6H,7-9H2,1-3H3,(H2,24,29)(H,25,26,30)
InChIKeyQIGMXKVBEBRDKO-UHFFFAOYSA-N
XLogP3.48
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(1,1-difluoroethyl)-4-methyl-1-[[1-methyl-2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 171772144
N-(2-aminosulfanyl-1-hydroxypyridin-1-ium-4-yl)-3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide
CID 174241478
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800820
3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 174241428
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171772329
3-(1,1-difluoroethyl)-4-methyl-1-(spiro[2.3]hexan-6-ylmethyl)-N-(2-sulfamoyl-4-pyridinyl)pyrazole-5-carboxamide
CID 171772180
4-[[3-methyl-1-[(3,3,4,4-tetrafluorocyclopentyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528852
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800833
1-[(3,4-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
CID 166528599
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800641
tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate
CID 167239813
ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate
CID 171800500

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide (CID 166528452) is 4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide is Cc1c(C(C)(F)F)nn(CC2(C)CC(F)(F)C2)c1C(=O)Nc1ccnc(C(N)=O)c1.
What is the InChIKey of 4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is QIGMXKVBEBRDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O2/c1-10-13(16(30)26-11-4-5-25-12(6-11)15(24)29)28(27-14(10)18(3,20)21)9-17(2)7-19(22,23)8-17/h4-6H,7-9H2,1-3H3,(H2,24,29)(H,25,26,30).
What are the key properties of 4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide?
4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 427.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 166528452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).