1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea

C19H16ClF2N5O3 — CID 137362235

IUPAC1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
SMILESCN1CCC(NC(=O)Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)C1=O
InChIInChI=1S/C19H16ClF2N5O3/c1-27-5-3-13(18(27)28)26-19(29)25-9-6-11(21)16(12(22)7-9)30-14-2-4-23-17-15(14)10(20)8-24-17/h2,4,6-8,13H,3,5H2,1H3,(H,23,24)(H2,25,26,29)
InChIKeyRJDACFTWWUKIRC-UHFFFAOYSA-N
MW435.82 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea (PubChem CID 137362235) has the molecular formula C19H16ClF2N5O3 and a molecular weight of 435.82 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
PubChem CID137362235
Molecular FormulaC19H16ClF2N5O3
Molecular Weight435.82 g/mol
Exact Mass435.09
IUPAC Name1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
SMILESCN1CCC(NC(=O)Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)C1=O
InChIInChI=1S/C19H16ClF2N5O3/c1-27-5-3-13(18(27)28)26-19(29)25-9-6-11(21)16(12(22)7-9)30-14-2-4-23-17-15(14)10(20)8-24-17/h2,4,6-8,13H,3,5H2,1H3,(H,23,24)(H2,25,26,29)
InChIKeyRJDACFTWWUKIRC-UHFFFAOYSA-N
XLogP3.64
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea (CID 137362235) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea is CN1CCC(NC(=O)Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)C1=O.
What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
The InChIKey is RJDACFTWWUKIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N5O3/c1-27-5-3-13(18(27)28)26-19(29)25-9-6-11(21)16(12(22)7-9)30-14-2-4-23-17-15(14)10(20)8-24-17/h2,4,6-8,13H,3,5H2,1H3,(H,23,24)(H2,25,26,29).
What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea has a molecular weight of 435.82 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea is sourced from PubChem (CID 137362235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).