N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H27F2N7O2 — CID 177072790

IUPACN-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C(C)(C)C)nc4C(F)F)c3n2)C[C@H](C)O1
InChIInChI=1S/C21H27F2N7O2/c1-12-9-28(10-13(2)32-12)16-6-7-29-19(26-16)14(8-24-29)20(31)25-15-11-30(21(3,4)5)27-17(15)18(22)23/h6-8,11-13,18H,9-10H2,1-5H3,(H,25,31)/t12-,13-/m0/s1
InChIKeyFHBLKCOTLORVRC-STQMWFEESA-N
MW447.49 g/mol
LogP3.48
Rot. Bonds4

About N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 177072790) has the molecular formula C21H27F2N7O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID177072790
Molecular FormulaC21H27F2N7O2
Molecular Weight447.49 g/mol
Exact Mass447.22
IUPAC NameN-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C(C)(C)C)nc4C(F)F)c3n2)C[C@H](C)O1
InChIInChI=1S/C21H27F2N7O2/c1-12-9-28(10-13(2)32-12)16-6-7-29-19(26-16)14(8-24-29)20(31)25-15-11-30(21(3,4)5)27-17(15)18(22)23/h6-8,11-13,18H,9-10H2,1-5H3,(H,25,31)/t12-,13-/m0/s1
InChIKeyFHBLKCOTLORVRC-STQMWFEESA-N
XLogP3.48
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid
CID 146599863
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175626399
N-[3-(difluoromethyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-5-[(2R)-2-methylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 174097796
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155274061
5-(3-amino-4-fluoropiperidin-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145153112
4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 166733888
5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516630
2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 160837261
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599693
N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 174251477
N-[3-(difluoromethyl)-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177055410
4-[3-(difluoromethyl)-4-[[5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 172587003

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 177072790) is N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C(C)(C)C)nc4C(F)F)c3n2)C[C@H](C)O1.
What is the InChIKey of N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FHBLKCOTLORVRC-STQMWFEESA-N. The full InChI is InChI=1S/C21H27F2N7O2/c1-12-9-28(10-13(2)32-12)16-6-7-29-19(26-16)14(8-24-29)20(31)25-15-11-30(21(3,4)5)27-17(15)18(22)23/h6-8,11-13,18H,9-10H2,1-5H3,(H,25,31)/t12-,13-/m0/s1.
What are the key properties of N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 177072790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).