1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one

C28H23F3N6O2 — CID 118215150

IUPAC1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)nc2)n1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIInChI=1S/C28H23F3N6O2/c29-28(30,31)25-6-5-21(17-33-25)37-24(18-7-11-32-12-8-18)16-22(34-37)27(39)35-13-9-20(10-14-35)36-23-4-2-1-3-19(23)15-26(36)38/h1-8,11-12,16-17,20H,9-10,13-15H2
InChIKeyRDCLTYDTAKUJEA-UHFFFAOYSA-N
MW532.53 g/mol
LogP4.54
Rot. Bonds4

About 1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one

1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one (PubChem CID 118215150) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one.

Molecular Properties

Compound Name1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one
PubChem CID118215150
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Name1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)nc2)n1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIInChI=1S/C28H23F3N6O2/c29-28(30,31)25-6-5-21(17-33-25)37-24(18-7-11-32-12-8-18)16-22(34-37)27(39)35-13-9-20(10-14-35)36-23-4-2-1-3-19(23)15-26(36)38/h1-8,11-12,16-17,20H,9-10,13-15H2
InChIKeyRDCLTYDTAKUJEA-UHFFFAOYSA-N
XLogP4.54
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one?
The IUPAC name of 1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one (CID 118215150) is 1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one.
What is the SMILES notation for 1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one?
The canonical SMILES for 1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)nc2)n1)N1CCC(N2C(=O)Cc3ccccc32)CC1.
What is the InChIKey of 1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one?
The InChIKey is RDCLTYDTAKUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c29-28(30,31)25-6-5-21(17-33-25)37-24(18-7-11-32-12-8-18)16-22(34-37)27(39)35-13-9-20(10-14-35)36-23-4-2-1-3-19(23)15-26(36)38/h1-8,11-12,16-17,20H,9-10,13-15H2.
What are the key properties of 1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one?
1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one has a molecular weight of 532.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]piperidin-4-yl]-3H-indol-2-one is sourced from PubChem (CID 118215150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).