4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid

C25H23ClF2N2O5 — CID 118908900

IUPAC4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cc(F)c(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3Cl)c(F)c2)CC1
InChIInChI=1S/C25H23ClF2N2O5/c26-17-8-20-21(9-22(29-20)35-16-7-15(10-31)34-11-16)30-24(17)23-18(27)5-14(6-19(23)28)12-1-3-13(4-2-12)25(32)33/h1,5-6,8-9,13,15-16,29,31H,2-4,7,10-11H2,(H,32,33)/t13?,15-,16-/m0/s1
InChIKeyBXFUUXYULIWXPV-FMYDAXTQSA-N
MW504.92 g/mol
LogP4.96
Rot. Bonds6

About 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid

4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 118908900) has the molecular formula C25H23ClF2N2O5 and a molecular weight of 504.92 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID118908900
Molecular FormulaC25H23ClF2N2O5
Molecular Weight504.92 g/mol
Exact Mass504.13
IUPAC Name4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cc(F)c(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3Cl)c(F)c2)CC1
InChIInChI=1S/C25H23ClF2N2O5/c26-17-8-20-21(9-22(29-20)35-16-7-15(10-31)34-11-16)30-24(17)23-18(27)5-14(6-19(23)28)12-1-3-13(4-2-12)25(32)33/h1,5-6,8-9,13,15-16,29,31H,2-4,7,10-11H2,(H,32,33)/t13?,15-,16-/m0/s1
InChIKeyBXFUUXYULIWXPV-FMYDAXTQSA-N
XLogP4.96
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.92
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid (CID 118908900) is 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2cc(F)c(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3Cl)c(F)c2)CC1.
What is the InChIKey of 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BXFUUXYULIWXPV-FMYDAXTQSA-N. The full InChI is InChI=1S/C25H23ClF2N2O5/c26-17-8-20-21(9-22(29-20)35-16-7-15(10-31)34-11-16)30-24(17)23-18(27)5-14(6-19(23)28)12-1-3-13(4-2-12)25(32)33/h1,5-6,8-9,13,15-16,29,31H,2-4,7,10-11H2,(H,32,33)/t13?,15-,16-/m0/s1.
What are the key properties of 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid?
4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 504.92 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118908900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).