5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide

C23H22F2N8O2 — CID 166859571

IUPAC5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1c[nH]c(-c2ccnc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)n2)c1
InChIInChI=1S/C23H22F2N8O2/c24-16-9-14(10-17(25)12-16)20-2-4-29-33(20)23(35)32-7-5-31(6-8-32)22-27-3-1-18(30-22)19-11-15(13-28-19)21(26)34/h1,3-4,9-13,20,28H,2,5-8H2,(H2,26,34)/t20-/m0/s1
InChIKeyVAKUMUOFRHMEHG-FQEVSTJZSA-N
MW480.48 g/mol
LogP2.52
Rot. Bonds4

About 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide

5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (PubChem CID 166859571) has the molecular formula C23H22F2N8O2 and a molecular weight of 480.48 g/mol. Its IUPAC name is 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
PubChem CID166859571
Molecular FormulaC23H22F2N8O2
Molecular Weight480.48 g/mol
Exact Mass480.18
IUPAC Name5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1c[nH]c(-c2ccnc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)n2)c1
InChIInChI=1S/C23H22F2N8O2/c24-16-9-14(10-17(25)12-16)20-2-4-29-33(20)23(35)32-7-5-31(6-8-32)22-27-3-1-18(30-22)19-11-15(13-28-19)21(26)34/h1,3-4,9-13,20,28H,2,5-8H2,(H2,26,34)/t20-/m0/s1
InChIKeyVAKUMUOFRHMEHG-FQEVSTJZSA-N
XLogP2.52
TPSA123.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

azetidin-1-yl-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]methanone
CID 166860963
[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859533
6-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 166861204
azetidin-1-yl-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]methanone
CID 166860427
[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-piperidin-1-ylmethanone
CID 166860965
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide
CID 155277212
1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 166859303
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859807
N-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide
CID 166747350
[4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166859618
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166747316

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (CID 166859571) is 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is NC(=O)c1c[nH]c(-c2ccnc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)n2)c1.
What is the InChIKey of 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is VAKUMUOFRHMEHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F2N8O2/c24-16-9-14(10-17(25)12-16)20-2-4-29-33(20)23(35)32-7-5-31(6-8-32)22-27-3-1-18(30-22)19-11-15(13-28-19)21(26)34/h1,3-4,9-13,20,28H,2,5-8H2,(H2,26,34)/t20-/m0/s1.
What are the key properties of 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 480.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 166859571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).