N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H33F2N9O3S — CID 129164802

IUPACN-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCC[C@@H](C#N)C4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C31H33F2N9O3S/c1-46-22-5-6-26(45-31(32)33)23(14-22)28-25(37-30(44)24-16-36-42-11-3-9-35-29(24)42)18-41(38-28)19-27(43)39-12-7-21(8-13-39)40-10-2-4-20(15-34)17-40/h3,5-6,9,11,14,16,18,20-21,31H,2,4,7-8,10,12-13,17,19H2,1H3,(H,37,44)/t20-/m0/s1
InChIKeyKZCUOCXXNFMMIE-FQEVSTJZSA-N
MW649.73 g/mol
LogP4.39
Rot. Bonds9

About N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164802) has the molecular formula C31H33F2N9O3S and a molecular weight of 649.73 g/mol. Its IUPAC name is N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129164802
Molecular FormulaC31H33F2N9O3S
Molecular Weight649.73 g/mol
Exact Mass649.24
IUPAC NameN-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCC[C@@H](C#N)C4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C31H33F2N9O3S/c1-46-22-5-6-26(45-31(32)33)23(14-22)28-25(37-30(44)24-16-36-42-11-3-9-35-29(24)42)18-41(38-28)19-27(43)39-12-7-21(8-13-39)40-10-2-4-20(15-34)17-40/h3,5-6,9,11,14,16,18,20-21,31H,2,4,7-8,10,12-13,17,19H2,1H3,(H,37,44)/t20-/m0/s1
InChIKeyKZCUOCXXNFMMIE-FQEVSTJZSA-N
XLogP4.39
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.73
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164802) is N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCC[C@@H](C#N)C4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KZCUOCXXNFMMIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33F2N9O3S/c1-46-22-5-6-26(45-31(32)33)23(14-22)28-25(37-30(44)24-16-36-42-11-3-9-35-29(24)42)18-41(38-28)19-27(43)39-12-7-21(8-13-39)40-10-2-4-20(15-34)17-40/h3,5-6,9,11,14,16,18,20-21,31H,2,4,7-8,10,12-13,17,19H2,1H3,(H,37,44)/t20-/m0/s1.
What are the key properties of N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 649.73 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[(3R)-3-cyanopiperidin-1-yl]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).