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

C22H22F4N6O2 — CID 151476644

IUPAC6-[(3R,4S)-3-fluoro-4-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-N,N-dimethylpyrimidine-4-carboxamide
SMILESCN(C)C(=O)c1cc(N2CC[C@@H](C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3F)[C@@H](F)C2)ncn1
InChIInChI=1S/C22H22F4N6O2/c1-30(2)22(34)17-9-19(28-11-27-17)31-6-4-13(16(25)10-31)21(33)32-18(3-5-29-32)14-7-12(23)8-15(24)20(14)26/h5,7-9,11,13,16,18H,3-4,6,10H2,1-2H3/t13-,16+,18+/m1/s1
InChIKeyPLOWETQBUBYKOA-SKDZVZGDSA-N
MW478.45 g/mol
LogP2.72
Rot. Bonds4

About 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

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 (PubChem CID 151476644) has the molecular formula C22H22F4N6O2 and a molecular weight of 478.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(3R,4S)-3-fluoro-4-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-N,N-dimethylpyrimidine-4-carboxamide
PubChem CID151476644
Molecular FormulaC22H22F4N6O2
Molecular Weight478.45 g/mol
Exact Mass478.17
IUPAC Name6-[(3R,4S)-3-fluoro-4-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-N,N-dimethylpyrimidine-4-carboxamide
SMILESCN(C)C(=O)c1cc(N2CC[C@@H](C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3F)[C@@H](F)C2)ncn1
InChIInChI=1S/C22H22F4N6O2/c1-30(2)22(34)17-9-19(28-11-27-17)31-6-4-13(16(25)10-31)21(33)32-18(3-5-29-32)14-7-12(23)8-15(24)20(14)26/h5,7-9,11,13,16,18H,3-4,6,10H2,1-2H3/t13-,16+,18+/m1/s1
InChIKeyPLOWETQBUBYKOA-SKDZVZGDSA-N
XLogP2.72
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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
[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 153366851
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 152504394
6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 150959582
[(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride
CID 153366966
[(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
6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 142613664
N-(2-aminoethyl)-6-[4-(3,4-dihydropyrazole-2-carbonyl)-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide;1,3-difluorobenzene
CID 153366871
tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216
N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
CID 134521391
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]methanone
CID 177260559
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone
CID 164829648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1cc(N2CC[C@@H](C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3F)[C@@H](F)C2)ncn1.
What is the InChIKey of 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?
The InChIKey is PLOWETQBUBYKOA-SKDZVZGDSA-N. The full InChI is InChI=1S/C22H22F4N6O2/c1-30(2)22(34)17-9-19(28-11-27-17)31-6-4-13(16(25)10-31)21(33)32-18(3-5-29-32)14-7-12(23)8-15(24)20(14)26/h5,7-9,11,13,16,18H,3-4,6,10H2,1-2H3/t13-,16+,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 478.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151476644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).