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

C19H24F2N4O3 — CID 129199324

IUPAC3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
SMILESC[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@](C)(O)C(F)F)cc2)n1
InChIInChI=1S/C19H24F2N4O3/c1-11-7-8-28-10-15(11)25-9-14(16(22)26)17(24-25)23-13-5-3-12(4-6-13)19(2,27)18(20)21/h3-6,9,11,15,18,27H,7-8,10H2,1-2H3,(H2,22,26)(H,23,24)/t11-,15-,19-/m0/s1
InChIKeyALQPIKVZJAPAHO-LLJZQGTPSA-N
MW394.42 g/mol
LogP2.80
Rot. Bonds6

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

3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide (PubChem CID 129199324) has the molecular formula C19H24F2N4O3 and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
PubChem CID129199324
Molecular FormulaC19H24F2N4O3
Molecular Weight394.42 g/mol
Exact Mass394.18
IUPAC Name3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
SMILESC[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@](C)(O)C(F)F)cc2)n1
InChIInChI=1S/C19H24F2N4O3/c1-11-7-8-28-10-15(11)25-9-14(16(22)26)17(24-25)23-13-5-3-12(4-6-13)19(2,27)18(20)21/h3-6,9,11,15,18,27H,7-8,10H2,1-2H3,(H2,22,26)(H,23,24)/t11-,15-,19-/m0/s1
InChIKeyALQPIKVZJAPAHO-LLJZQGTPSA-N
XLogP2.80
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide (CID 129199324) is 3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide is C[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-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is ALQPIKVZJAPAHO-LLJZQGTPSA-N. The full InChI is InChI=1S/C19H24F2N4O3/c1-11-7-8-28-10-15(11)25-9-14(16(22)26)17(24-25)23-13-5-3-12(4-6-13)19(2,27)18(20)21/h3-6,9,11,15,18,27H,7-8,10H2,1-2H3,(H2,22,26)(H,23,24)/t11-,15-,19-/m0/s1.
What are the key properties of 3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide?
3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129199324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).