6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide

C21H19F2N7O2 — CID 150959582

IUPAC6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
SMILESN#Cc1cc(F)cc([C@@H]2CC=NN2C(=O)[C@@H]2CCN(c3cc(C(N)=O)ncn3)C[C@@H]2F)c1
InChIInChI=1S/C21H19F2N7O2/c22-14-6-12(9-24)5-13(7-14)18-1-3-28-30(18)21(32)15-2-4-29(10-16(15)23)19-8-17(20(25)31)26-11-27-19/h3,5-8,11,15-16,18H,1-2,4,10H2,(H2,25,31)/t15-,16+,18+/m1/s1
InChIKeyLLUUBWKKDRWQFA-RYRKJORJSA-N
MW439.43 g/mol
LogP1.71
Rot. Bonds4

About 6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide

6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 150959582) has the molecular formula C21H19F2N7O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID150959582
Molecular FormulaC21H19F2N7O2
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
SMILESN#Cc1cc(F)cc([C@@H]2CC=NN2C(=O)[C@@H]2CCN(c3cc(C(N)=O)ncn3)C[C@@H]2F)c1
InChIInChI=1S/C21H19F2N7O2/c22-14-6-12(9-24)5-13(7-14)18-1-3-28-30(18)21(32)15-2-4-29(10-16(15)23)19-8-17(20(25)31)26-11-27-19/h3,5-8,11,15-16,18H,1-2,4,10H2,(H2,25,31)/t15-,16+,18+/m1/s1
InChIKeyLLUUBWKKDRWQFA-RYRKJORJSA-N
XLogP1.71
TPSA128.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3R,4S)-3-fluoro-4-[(3S)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 151970083
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 152504394
6-[4-[3-(3-cyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 146237528
6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 142613664
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-N,N-dimethylpyrimidine-4-carboxamide
CID 151476644
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
CID 153367028
3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859193
6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
CID 155273143
N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
CID 134521391
tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216
6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxamide
CID 175152668
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
CID 134522007

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide (CID 150959582) is 6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide is N#Cc1cc(F)cc([C@@H]2CC=NN2C(=O)[C@@H]2CCN(c3cc(C(N)=O)ncn3)C[C@@H]2F)c1.
What is the InChIKey of 6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is LLUUBWKKDRWQFA-RYRKJORJSA-N. The full InChI is InChI=1S/C21H19F2N7O2/c22-14-6-12(9-24)5-13(7-14)18-1-3-28-30(18)21(32)15-2-4-29(10-16(15)23)19-8-17(20(25)31)26-11-27-19/h3,5-8,11,15-16,18H,1-2,4,10H2,(H2,25,31)/t15-,16+,18+/m1/s1.
What are the key properties of 6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide?
6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 150959582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).