4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid

C24H29F2N7O4 — CID 146598471

IUPAC4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C(=O)O)CC5)nc4C(F)F)c3n2)C[C@H](C)O1
InChIInChI=1S/C24H29F2N7O4/c1-13-10-31(11-14(2)37-13)19-7-8-32-22(29-19)17(9-27-32)23(34)28-18-12-33(30-20(18)21(25)26)16-5-3-15(4-6-16)24(35)36/h7-9,12-16,21H,3-6,10-11H2,1-2H3,(H,28,34)(H,35,36)/t13-,14+,15?,16?
InChIKeyHBBKHOWPWZFVIK-PJPHBNEVSA-N
MW517.54 g/mol
LogP3.55
Rot. Bonds6

About 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 146598471) has the molecular formula C24H29F2N7O4 and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID146598471
Molecular FormulaC24H29F2N7O4
Molecular Weight517.54 g/mol
Exact Mass517.22
IUPAC Name4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C(=O)O)CC5)nc4C(F)F)c3n2)C[C@H](C)O1
InChIInChI=1S/C24H29F2N7O4/c1-13-10-31(11-14(2)37-13)19-7-8-32-22(29-19)17(9-27-32)23(34)28-18-12-33(30-20(18)21(25)26)16-5-3-15(4-6-16)24(35)36/h7-9,12-16,21H,3-6,10-11H2,1-2H3,(H,28,34)(H,35,36)/t13-,14+,15?,16?
InChIKeyHBBKHOWPWZFVIK-PJPHBNEVSA-N
XLogP3.55
TPSA126.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 146598471) is 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid is C[C@@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C(=O)O)CC5)nc4C(F)F)c3n2)C[C@H](C)O1.
What is the InChIKey of 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HBBKHOWPWZFVIK-PJPHBNEVSA-N. The full InChI is InChI=1S/C24H29F2N7O4/c1-13-10-31(11-14(2)37-13)19-7-8-32-22(29-19)17(9-27-32)23(34)28-18-12-33(30-20(18)21(25)26)16-5-3-15(4-6-16)24(35)36/h7-9,12-16,21H,3-6,10-11H2,1-2H3,(H,28,34)(H,35,36)/t13-,14+,15?,16?.
What are the key properties of 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 517.54 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146598471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).