methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate

C27H29Cl2F2N3O3 — CID 149450565

IUPACmethyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)c2ncc(Cl)c(Cc3cc4c(C)cc(C(C)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C27H29Cl2F2N3O3/c1-15-9-17(27(2,30)31)11-22-19(15)12-18(33(22)3)13-20-21(28)14-32-25(24(20)29)26(36)34-7-5-16(6-8-34)10-23(35)37-4/h9,11-12,14,16H,5-8,10,13H2,1-4H3
InChIKeyYXOBNGPJCUWLAG-UHFFFAOYSA-N
MW552.45 g/mol
LogP6.31
Rot. Bonds6

About methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate

methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate (PubChem CID 149450565) has the molecular formula C27H29Cl2F2N3O3 and a molecular weight of 552.45 g/mol. Its IUPAC name is methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate
PubChem CID149450565
Molecular FormulaC27H29Cl2F2N3O3
Molecular Weight552.45 g/mol
Exact Mass551.16
IUPAC Namemethyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)c2ncc(Cl)c(Cc3cc4c(C)cc(C(C)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C27H29Cl2F2N3O3/c1-15-9-17(27(2,30)31)11-22-19(15)12-18(33(22)3)13-20-21(28)14-32-25(24(20)29)26(36)34-7-5-16(6-8-34)10-23(35)37-4/h9,11-12,14,16H,5-8,10,13H2,1-4H3
InChIKeyYXOBNGPJCUWLAG-UHFFFAOYSA-N
XLogP6.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

US10106501, Example ER
CID 124122847
US10106501, Example FR
CID 124122893
US10106501, Example FQ
CID 124122907
US10106501, Example BE
CID 124122934
US10106501, Example B-21
CID 124122943
US10106501, Example DV
CID 124123012
US10106501, Example EU
CID 124123037
US10106501, Example AP-6
CID 124123066
US10106501, Example EV
CID 124123145
US10106501, Example BC
CID 124123179
US10106501, Example AQ
CID 124123299
US10106501, Example BH-2
CID 124123330

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate (CID 149450565) is methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)c2ncc(Cl)c(Cc3cc4c(C)cc(C(C)(F)F)cc4n3C)c2Cl)CC1.
What is the InChIKey of methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate?
The InChIKey is YXOBNGPJCUWLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2F2N3O3/c1-15-9-17(27(2,30)31)11-22-19(15)12-18(33(22)3)13-20-21(28)14-32-25(24(20)29)26(36)34-7-5-16(6-8-34)10-23(35)37-4/h9,11-12,14,16H,5-8,10,13H2,1-4H3.
What are the key properties of methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate?
methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate has a molecular weight of 552.45 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 149450565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).