N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide

C25H30F3N7O2 — CID 166753360

IUPACN-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide
SMILESC=C(/C=C(F)\C=C(/C)F)[C@@H]1CC=NN1C(=O)N1CCN(c2ncc(F)c(NC(=O)C3CCCC3)n2)CC1
InChIInChI=1S/C25H30F3N7O2/c1-16(13-19(27)14-17(2)26)21-7-8-30-35(21)25(37)34-11-9-33(10-12-34)24-29-15-20(28)22(32-24)31-23(36)18-5-3-4-6-18/h8,13-15,18,21H,1,3-7,9-12H2,2H3,(H,29,31,32,36)/b17-14+,19-13+/t21-/m0/s1
InChIKeyFKLKNDFDDUYVBG-PYBITGLZSA-N
MW517.56 g/mol
LogP4.33
Rot. Bonds6

About N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide

N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide (PubChem CID 166753360) has the molecular formula C25H30F3N7O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide
PubChem CID166753360
Molecular FormulaC25H30F3N7O2
Molecular Weight517.56 g/mol
Exact Mass517.24
IUPAC NameN-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide
SMILESC=C(/C=C(F)\C=C(/C)F)[C@@H]1CC=NN1C(=O)N1CCN(c2ncc(F)c(NC(=O)C3CCCC3)n2)CC1
InChIInChI=1S/C25H30F3N7O2/c1-16(13-19(27)14-17(2)26)21-7-8-30-35(21)25(37)34-11-9-33(10-12-34)24-29-15-20(28)22(32-24)31-23(36)18-5-3-4-6-18/h8,13-15,18,21H,1,3-7,9-12H2,2H3,(H,29,31,32,36)/b17-14+,19-13+/t21-/m0/s1
InChIKeyFKLKNDFDDUYVBG-PYBITGLZSA-N
XLogP4.33
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide?
The IUPAC name of N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide (CID 166753360) is N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide is C=C(/C=C(F)\C=C(/C)F)[C@@H]1CC=NN1C(=O)N1CCN(c2ncc(F)c(NC(=O)C3CCCC3)n2)CC1.
What is the InChIKey of N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide?
The InChIKey is FKLKNDFDDUYVBG-PYBITGLZSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c1-16(13-19(27)14-17(2)26)21-7-8-30-35(21)25(37)34-11-9-33(10-12-34)24-29-15-20(28)22(32-24)31-23(36)18-5-3-4-6-18/h8,13-15,18,21H,1,3-7,9-12H2,2H3,(H,29,31,32,36)/b17-14+,19-13+/t21-/m0/s1.
What are the key properties of N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide?
N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide has a molecular weight of 517.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide is sourced from PubChem (CID 166753360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).