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

C26H27Cl2F2N3O3 — CID 163626054

IUPAC2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C(C)(F)F)cc2c1cc(Cc1c(Cl)cnc(C(=O)N3CCC(CC(=O)O)CC3)c1Cl)n2C
InChIInChI=1S/C26H27Cl2F2N3O3/c1-14-8-16(26(2,29)30)10-21-18(14)11-17(32(21)3)12-19-20(27)13-31-24(23(19)28)25(36)33-6-4-15(5-7-33)9-22(34)35/h8,10-11,13,15H,4-7,9,12H2,1-3H3,(H,34,35)
InChIKeyHSCCWYKKOMNKRT-UHFFFAOYSA-N
MW538.42 g/mol
LogP6.22
Rot. Bonds6

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

2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 163626054) has the molecular formula C26H27Cl2F2N3O3 and a molecular weight of 538.42 g/mol. Its IUPAC name is 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid
PubChem CID163626054
Molecular FormulaC26H27Cl2F2N3O3
Molecular Weight538.42 g/mol
Exact Mass537.14
IUPAC Name2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCc1cc(C(C)(F)F)cc2c1cc(Cc1c(Cl)cnc(C(=O)N3CCC(CC(=O)O)CC3)c1Cl)n2C
InChIInChI=1S/C26H27Cl2F2N3O3/c1-14-8-16(26(2,29)30)10-21-18(14)11-17(32(21)3)12-19-20(27)13-31-24(23(19)28)25(36)33-6-4-15(5-7-33)9-22(34)35/h8,10-11,13,15H,4-7,9,12H2,1-3H3,(H,34,35)
InChIKeyHSCCWYKKOMNKRT-UHFFFAOYSA-N
XLogP6.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Cedirogant
CID 124123797
US10106501, Example ER
CID 124122847
US10106501, Example AW
CID 124122871
US10106501, Example EW
CID 124122877
US10106501, Example FR
CID 124122893
US10106501, Example AQ-5
CID 124122899
US10106501, Example FQ
CID 124122907
US10106501, Example BE
CID 124122934
US10106501, Example DS
CID 124122941
US10106501, Example B-21
CID 124122943
US10106501, Example DI
CID 124122947
US10106501, Example DJ
CID 124122979

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid (CID 163626054) is 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid is Cc1cc(C(C)(F)F)cc2c1cc(Cc1c(Cl)cnc(C(=O)N3CCC(CC(=O)O)CC3)c1Cl)n2C.
What is the InChIKey of 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is HSCCWYKKOMNKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F2N3O3/c1-14-8-16(26(2,29)30)10-21-18(14)11-17(32(21)3)12-19-20(27)13-31-24(23(19)28)25(36)33-6-4-15(5-7-33)9-22(34)35/h8,10-11,13,15H,4-7,9,12H2,1-3H3,(H,34,35).
What are the key properties of 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 538.42 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 163626054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).