6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one

C28H20F5N5O2 — CID 149272845

IUPAC6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one
SMILESO=C(c1cc(-c2ccccn2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ccc(F)c(F)c32)CC1
InChIInChI=1S/C28H20F5N5O2/c29-18-5-4-15-11-24(39)37(27(15)26(18)33)16-6-9-36(10-7-16)28(40)22-14-23(21-3-1-2-8-34-21)38(35-22)17-12-19(30)25(32)20(31)13-17/h1-5,8,12-14,16H,6-7,9-11H2
InChIKeyXRKLCWBHCMRVJH-UHFFFAOYSA-N
MW553.49 g/mol
LogP4.82
Rot. Bonds4

About 6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one

6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one (PubChem CID 149272845) has the molecular formula C28H20F5N5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one.

Molecular Properties

Compound Name6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one
PubChem CID149272845
Molecular FormulaC28H20F5N5O2
Molecular Weight553.49 g/mol
Exact Mass553.15
IUPAC Name6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one
SMILESO=C(c1cc(-c2ccccn2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ccc(F)c(F)c32)CC1
InChIInChI=1S/C28H20F5N5O2/c29-18-5-4-15-11-24(39)37(27(15)26(18)33)16-6-9-36(10-7-16)28(40)22-14-23(21-3-1-2-8-34-21)38(35-22)17-12-19(30)25(32)20(31)13-17/h1-5,8,12-14,16H,6-7,9-11H2
InChIKeyXRKLCWBHCMRVJH-UHFFFAOYSA-N
XLogP4.82
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one?
The IUPAC name of 6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one (CID 149272845) is 6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one.
What is the SMILES notation for 6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one?
The canonical SMILES for 6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one is O=C(c1cc(-c2ccccn2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC(N2C(=O)Cc3ccc(F)c(F)c32)CC1.
What is the InChIKey of 6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one?
The InChIKey is XRKLCWBHCMRVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N5O2/c29-18-5-4-15-11-24(39)37(27(15)26(18)33)16-6-9-36(10-7-16)28(40)22-14-23(21-3-1-2-8-34-21)38(35-22)17-12-19(30)25(32)20(31)13-17/h1-5,8,12-14,16H,6-7,9-11H2.
What are the key properties of 6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one?
6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one has a molecular weight of 553.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-[1-[5-pyridin-2-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one is sourced from PubChem (CID 149272845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).