[1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone

C27H31ClF2N4O2 — CID 16739441

IUPAC[1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2ccc(Cl)nc2)CC1
InChIInChI=1S/C27H31ClF2N4O2/c1-18(2)32-11-7-21(8-12-32)36-22-4-5-23-19(15-22)16-24(34(23)20-3-6-25(28)31-17-20)26(35)33-13-9-27(29,30)10-14-33/h3-6,15-18,21H,7-14H2,1-2H3
InChIKeyUEGVJCKTWRNSEB-UHFFFAOYSA-N
MW517.02 g/mol
LogP5.80
Rot. Bonds5

About [1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone

[1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 16739441) has the molecular formula C27H31ClF2N4O2 and a molecular weight of 517.02 g/mol. Its IUPAC name is [1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID16739441
Molecular FormulaC27H31ClF2N4O2
Molecular Weight517.02 g/mol
Exact Mass516.21
IUPAC Name[1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2ccc(Cl)nc2)CC1
InChIInChI=1S/C27H31ClF2N4O2/c1-18(2)32-11-7-21(8-12-32)36-22-4-5-23-19(15-22)16-24(34(23)20-3-6-25(28)31-17-20)26(35)33-13-9-27(29,30)10-14-33/h3-6,15-18,21H,7-14H2,1-2H3
InChIKeyUEGVJCKTWRNSEB-UHFFFAOYSA-N
XLogP5.80
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.02
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 16739441) is [1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone is CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2ccc(Cl)nc2)CC1.
What is the InChIKey of [1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is UEGVJCKTWRNSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N4O2/c1-18(2)32-11-7-21(8-12-32)36-22-4-5-23-19(15-22)16-24(34(23)20-3-6-25(28)31-17-20)26(35)33-13-9-27(29,30)10-14-33/h3-6,15-18,21H,7-14H2,1-2H3.
What are the key properties of [1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 517.02 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-3-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 16739441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).