[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

C28H32ClF2N3O3 — CID 66999157

IUPAC[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC(Oc1ccc(Cl)cn1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(F)cc1F
InChIInChI=1S/C28H32ClF2N3O3/c1-17(37-25-6-3-19(29)14-32-25)22-15-34(16-23(22)21-5-4-20(30)13-24(21)31)26(35)18-7-11-33(12-8-18)27(36)28(2)9-10-28/h3-6,13-14,17-18,22-23H,7-12,15-16H2,1-2H3
InChIKeyGGSPICDTJKATPE-UHFFFAOYSA-N
MW532.03 g/mol
LogP5.06
Rot. Bonds6

About [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (PubChem CID 66999157) has the molecular formula C28H32ClF2N3O3 and a molecular weight of 532.03 g/mol. Its IUPAC name is [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
PubChem CID66999157
Molecular FormulaC28H32ClF2N3O3
Molecular Weight532.03 g/mol
Exact Mass531.21
IUPAC Name[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC(Oc1ccc(Cl)cn1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(F)cc1F
InChIInChI=1S/C28H32ClF2N3O3/c1-17(37-25-6-3-19(29)14-32-25)22-15-34(16-23(22)21-5-4-20(30)13-24(21)31)26(35)18-7-11-33(12-8-18)27(36)28(2)9-10-28/h3-6,13-14,17-18,22-23H,7-12,15-16H2,1-2H3
InChIKeyGGSPICDTJKATPE-UHFFFAOYSA-N
XLogP5.06
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999659
6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999782
1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone
CID 163719789
1-cyclopropylethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302983
[(3S,4S)-3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)-methylamino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 59448300
6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143907652
[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[1-[(5-fluoro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 123437292
6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 46870977
[(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone
CID 163520939
[3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
CID 67131390
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
cyclobutyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753259

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The IUPAC name of [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (CID 66999157) is [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is CC(Oc1ccc(Cl)cn1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(F)cc1F.
What is the InChIKey of [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The InChIKey is GGSPICDTJKATPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N3O3/c1-17(37-25-6-3-19(29)14-32-25)22-15-34(16-23(22)21-5-4-20(30)13-24(21)31)26(35)18-7-11-33(12-8-18)27(36)28(2)9-10-28/h3-6,13-14,17-18,22-23H,7-12,15-16H2,1-2H3.
What are the key properties of [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone has a molecular weight of 532.03 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 66999157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).