4-[4-[3,6-dichloro-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

C25H22Cl2F2N2O5 — CID 118908628

IUPAC4-[4-[3,6-dichloro-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(-c3nc4c(Cl)c(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3Cl)c(F)c2)CC1
InChIInChI=1S/C25H22Cl2F2N2O5/c26-16-8-19-23(21(27)24(30-19)36-15-7-14(9-32)35-10-15)31-22(16)20-17(28)5-13(6-18(20)29)11-1-3-12(4-2-11)25(33)34/h1,5-6,8,12,14-15,30,32H,2-4,7,9-10H2,(H,33,34)/t12?,14-,15-/m0/s1
InChIKeyKDIKDDKARCICQU-ZRNAQANOSA-N
MW539.36 g/mol
LogP5.61
Rot. Bonds6

About 4-[4-[3,6-dichloro-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-[3,6-dichloro-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 118908628) has the molecular formula C25H22Cl2F2N2O5 and a molecular weight of 539.36 g/mol. Its IUPAC name is 4-[4-[3,6-dichloro-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-[3,6-dichloro-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 CID118908628
Molecular FormulaC25H22Cl2F2N2O5
Molecular Weight539.36 g/mol
Exact Mass538.09
IUPAC Name4-[4-[3,6-dichloro-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(-c3nc4c(Cl)c(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3Cl)c(F)c2)CC1
InChIInChI=1S/C25H22Cl2F2N2O5/c26-16-8-19-23(21(27)24(30-19)36-15-7-14(9-32)35-10-15)31-22(16)20-17(28)5-13(6-18(20)29)11-1-3-12(4-2-11)25(33)34/h1,5-6,8,12,14-15,30,32H,2-4,7,9-10H2,(H,33,34)/t12?,14-,15-/m0/s1
InChIKeyKDIKDDKARCICQU-ZRNAQANOSA-N
XLogP5.61
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.36
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3,6-dichloro-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-[3,6-dichloro-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-[3,6-dichloro-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 118908628) is 4-[4-[3,6-dichloro-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-[3,6-dichloro-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-[3,6-dichloro-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(-c3nc4c(Cl)c(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3Cl)c(F)c2)CC1.
What is the InChIKey of 4-[4-[3,6-dichloro-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 KDIKDDKARCICQU-ZRNAQANOSA-N. The full InChI is InChI=1S/C25H22Cl2F2N2O5/c26-16-8-19-23(21(27)24(30-19)36-15-7-14(9-32)35-10-15)31-22(16)20-17(28)5-13(6-18(20)29)11-1-3-12(4-2-11)25(33)34/h1,5-6,8,12,14-15,30,32H,2-4,7,9-10H2,(H,33,34)/t12?,14-,15-/m0/s1.
What are the key properties of 4-[4-[3,6-dichloro-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-[3,6-dichloro-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 539.36 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,6-dichloro-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 118908628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).