N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide

C21H22F2N6O2 — CID 134521391

IUPACN-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1
InChIInChI=1S/C21H22F2N6O2/c1-13(30)27-19-11-20(25-12-24-19)28-6-3-14(4-7-28)21(31)29-18(2-5-26-29)15-8-16(22)10-17(23)9-15/h5,8-12,14,18H,2-4,6-7H2,1H3,(H,24,25,27,30)/t18-/m0/s1
InChIKeyHCUVAWOTQFDSPC-SFHVURJKSA-N
MW428.44 g/mol
LogP2.89
Rot. Bonds4

About N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide

N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide (PubChem CID 134521391) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
PubChem CID134521391
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC NameN-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1
InChIInChI=1S/C21H22F2N6O2/c1-13(30)27-19-11-20(25-12-24-19)28-6-3-14(4-7-28)21(31)29-18(2-5-26-29)15-8-16(22)10-17(23)9-15/h5,8-12,14,18H,2-4,6-7H2,1H3,(H,24,25,27,30)/t18-/m0/s1
InChIKeyHCUVAWOTQFDSPC-SFHVURJKSA-N
XLogP2.89
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]methanone
CID 177260559
[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
CID 134522007
ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
CID 142352275
6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
CID 155273143
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 163681279
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone
CID 164829650
[(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 164829658
[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
[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]methanone
CID 146237518
6-[4-[3-(3-cyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 146237528
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[5-(6-isocyanopyrimidin-4-yl)-5-azaspiro[2.5]octan-8-yl]methanone
CID 164829703

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide (CID 134521391) is N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide is CC(=O)Nc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1.
What is the InChIKey of N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide?
The InChIKey is HCUVAWOTQFDSPC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-13(30)27-19-11-20(25-12-24-19)28-6-3-14(4-7-28)21(31)29-18(2-5-26-29)15-8-16(22)10-17(23)9-15/h5,8-12,14,18H,2-4,6-7H2,1H3,(H,24,25,27,30)/t18-/m0/s1.
What are the key properties of N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide?
N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide has a molecular weight of 428.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 134521391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).