6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one

C29H23ClF3N5O2 — CID 134444193

IUPAC6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(Cl)ccc2C1C1CCN(C(=O)c2cc(-c3ccncc3)n(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C29H23ClF3N5O2/c30-20-3-6-22-23(15-20)35-27(39)26(22)18-9-13-37(14-10-18)28(40)24-16-25(17-7-11-34-12-8-17)38(36-24)21-4-1-19(2-5-21)29(31,32)33/h1-8,11-12,15-16,18,26H,9-10,13-14H2,(H,35,39)
InChIKeyPEFOTBUEWGUWIA-UHFFFAOYSA-N
MW565.98 g/mol
LogP6.19
Rot. Bonds4

About 6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one

6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one (PubChem CID 134444193) has the molecular formula C29H23ClF3N5O2 and a molecular weight of 565.98 g/mol. Its IUPAC name is 6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one
PubChem CID134444193
Molecular FormulaC29H23ClF3N5O2
Molecular Weight565.98 g/mol
Exact Mass565.15
IUPAC Name6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(Cl)ccc2C1C1CCN(C(=O)c2cc(-c3ccncc3)n(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C29H23ClF3N5O2/c30-20-3-6-22-23(15-20)35-27(39)26(22)18-9-13-37(14-10-18)28(40)24-16-25(17-7-11-34-12-8-17)38(36-24)21-4-1-19(2-5-21)29(31,32)33/h1-8,11-12,15-16,18,26H,9-10,13-14H2,(H,35,39)
InChIKeyPEFOTBUEWGUWIA-UHFFFAOYSA-N
XLogP6.19
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.98
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one (CID 134444193) is 6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one is O=C1Nc2cc(Cl)ccc2C1C1CCN(C(=O)c2cc(-c3ccncc3)n(-c3ccc(C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of 6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
The InChIKey is PEFOTBUEWGUWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N5O2/c30-20-3-6-22-23(15-20)35-27(39)26(22)18-9-13-37(14-10-18)28(40)24-16-25(17-7-11-34-12-8-17)38(36-24)21-4-1-19(2-5-21)29(31,32)33/h1-8,11-12,15-16,18,26H,9-10,13-14H2,(H,35,39).
What are the key properties of 6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one has a molecular weight of 565.98 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 134444193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).