(3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol

C22H21Cl2F2N3O4 — CID 118908630

IUPAC(3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol
SMILESOC[C@@H]1C[C@H](Oc2[nH]c3cc(Cl)c(-c4c(F)cc(N5CC[C@@H](O)C5)cc4F)nc3c2Cl)CO1
InChIInChI=1S/C22H21Cl2F2N3O4/c23-14-6-17-21(19(24)22(27-17)33-13-5-12(8-30)32-9-13)28-20(14)18-15(25)3-10(4-16(18)26)29-2-1-11(31)7-29/h3-4,6,11-13,27,30-31H,1-2,5,7-9H2/t11-,12+,13+/m1/s1
InChIKeyRKCKQKVNQPVKNF-AGIUHOORSA-N
MW500.33 g/mol
LogP3.91
Rot. Bonds5

About (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol

(3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol (PubChem CID 118908630) has the molecular formula C22H21Cl2F2N3O4 and a molecular weight of 500.33 g/mol. Its IUPAC name is (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol
PubChem CID118908630
Molecular FormulaC22H21Cl2F2N3O4
Molecular Weight500.33 g/mol
Exact Mass499.09
IUPAC Name(3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol
SMILESOC[C@@H]1C[C@H](Oc2[nH]c3cc(Cl)c(-c4c(F)cc(N5CC[C@@H](O)C5)cc4F)nc3c2Cl)CO1
InChIInChI=1S/C22H21Cl2F2N3O4/c23-14-6-17-21(19(24)22(27-17)33-13-5-12(8-30)32-9-13)28-20(14)18-15(25)3-10(4-16(18)26)29-2-1-11(31)7-29/h3-4,6,11-13,27,30-31H,1-2,5,7-9H2/t11-,12+,13+/m1/s1
InChIKeyRKCKQKVNQPVKNF-AGIUHOORSA-N
XLogP3.91
TPSA90.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.33
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol (CID 118908630) is (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol is OC[C@@H]1C[C@H](Oc2[nH]c3cc(Cl)c(-c4c(F)cc(N5CC[C@@H](O)C5)cc4F)nc3c2Cl)CO1.
What is the InChIKey of (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol?
The InChIKey is RKCKQKVNQPVKNF-AGIUHOORSA-N. The full InChI is InChI=1S/C22H21Cl2F2N3O4/c23-14-6-17-21(19(24)22(27-17)33-13-5-12(8-30)32-9-13)28-20(14)18-15(25)3-10(4-16(18)26)29-2-1-11(31)7-29/h3-4,6,11-13,27,30-31H,1-2,5,7-9H2/t11-,12+,13+/m1/s1.
What are the key properties of (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol?
(3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol has a molecular weight of 500.33 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol is sourced from PubChem (CID 118908630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).