3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide

C19H25F2N5O3 — CID 129199392

IUPAC3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide
SMILESCN[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@](C)(O)C(F)F)cc2)n1
InChIInChI=1S/C19H25F2N5O3/c1-19(28,18(20)21)11-3-5-12(6-4-11)24-17-13(16(22)27)9-26(25-17)15-10-29-8-7-14(15)23-2/h3-6,9,14-15,18,23,28H,7-8,10H2,1-2H3,(H2,22,27)(H,24,25)/t14-,15-,19+/m0/s1
InChIKeyRRSGKORPMBXPPG-YZVOILCLSA-N
MW409.44 g/mol
LogP1.75
Rot. Bonds7

About 3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide

3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide (PubChem CID 129199392) has the molecular formula C19H25F2N5O3 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide
PubChem CID129199392
Molecular FormulaC19H25F2N5O3
Molecular Weight409.44 g/mol
Exact Mass409.19
IUPAC Name3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide
SMILESCN[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@](C)(O)C(F)F)cc2)n1
InChIInChI=1S/C19H25F2N5O3/c1-19(28,18(20)21)11-3-5-12(6-4-11)24-17-13(16(22)27)9-26(25-17)15-10-29-8-7-14(15)23-2/h3-6,9,14-15,18,23,28H,7-8,10H2,1-2H3,(H2,22,27)(H,24,25)/t14-,15-,19+/m0/s1
InChIKeyRRSGKORPMBXPPG-YZVOILCLSA-N
XLogP1.75
TPSA114.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
CID 90343371
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 78090774
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506866
1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89471505
1-cyclohexyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 130284308
1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 129199494
1-[(1R,2R,4S)-2-cyano-4-[methyl(oxetan-3-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89470940
ethyl 3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxylate
CID 154933809
methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate
CID 167120892

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide (CID 129199392) is 3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide is CN[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@](C)(O)C(F)F)cc2)n1.
What is the InChIKey of 3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is RRSGKORPMBXPPG-YZVOILCLSA-N. The full InChI is InChI=1S/C19H25F2N5O3/c1-19(28,18(20)21)11-3-5-12(6-4-11)24-17-13(16(22)27)9-26(25-17)15-10-29-8-7-14(15)23-2/h3-6,9,14-15,18,23,28H,7-8,10H2,1-2H3,(H2,22,27)(H,24,25)/t14-,15-,19+/m0/s1.
What are the key properties of 3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide?
3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 1.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129199392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).