[6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone

C24H33ClF2N4O2 — CID 16727158

IUPAC[6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCC(C)N1CCC(CCCOc2cc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c3nc2Cl)CC1
InChIInChI=1S/C24H33ClF2N4O2/c1-16(2)30-9-5-17(6-10-30)4-3-13-33-20-15-18-14-19(28-22(18)29-21(20)25)23(32)31-11-7-24(26,27)8-12-31/h14-17H,3-13H2,1-2H3,(H,28,29)
InChIKeyXNLMKAFAYNFHGH-UHFFFAOYSA-N
MW483.00 g/mol
LogP5.37
Rot. Bonds7

About [6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone

[6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 16727158) has the molecular formula C24H33ClF2N4O2 and a molecular weight of 483.00 g/mol. Its IUPAC name is [6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID16727158
Molecular FormulaC24H33ClF2N4O2
Molecular Weight483.00 g/mol
Exact Mass482.23
IUPAC Name[6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCC(C)N1CCC(CCCOc2cc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c3nc2Cl)CC1
InChIInChI=1S/C24H33ClF2N4O2/c1-16(2)30-9-5-17(6-10-30)4-3-13-33-20-15-18-14-19(28-22(18)29-21(20)25)23(32)31-11-7-24(26,27)8-12-31/h14-17H,3-13H2,1-2H3,(H,28,29)
InChIKeyXNLMKAFAYNFHGH-UHFFFAOYSA-N
XLogP5.37
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-indol-2-yl]methanone
CID 11538675
(4,4-difluoropiperidin-1-yl)-[5-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]-1H-indol-2-yl]methanone
CID 69283237
[5-(3-chloropropoxy)-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 69282953
morpholin-4-yl-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 16727359
methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate
CID 68680510
(4,4-difluoropiperidin-1-yl)-(1H-indol-2-yl)methanone
CID 68887703
(4-propan-2-ylpiperazin-1-yl)-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
CID 69284738
[4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104835
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
(4-propan-2-ylpiperazin-1-yl)-[5-(1-propan-2-ylpyrrolidin-3-yl)oxy-1H-indol-2-yl]methanone
CID 69283170
1H-indol-2-yl-[4-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 53037973
(4,4-difluoropiperidin-1-yl)-[1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone
CID 69284377

Frequently Asked Questions

What is the IUPAC name of [6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 16727158) is [6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone is CC(C)N1CCC(CCCOc2cc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c3nc2Cl)CC1.
What is the InChIKey of [6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is XNLMKAFAYNFHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClF2N4O2/c1-16(2)30-9-5-17(6-10-30)4-3-13-33-20-15-18-14-19(28-22(18)29-21(20)25)23(32)31-11-7-24(26,27)8-12-31/h14-17H,3-13H2,1-2H3,(H,28,29).
What are the key properties of [6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 483.00 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-5-[3-(1-propan-2-ylpiperidin-4-yl)propoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 16727158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).