1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea

C29H29F2N5O3 — CID 58087889

IUPAC1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea
SMILESCCN(C(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(OC)cc23)c1F)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C29H29F2N5O3/c1-3-36(19-11-12-35(17-19)16-18-7-5-4-6-8-18)29(38)34-24-10-9-23(30)25(26(24)31)27(37)22-15-33-28-21(22)13-20(39-2)14-32-28/h4-10,13-15,19H,3,11-12,16-17H2,1-2H3,(H,32,33)(H,34,38)
InChIKeyCYHSVVBKEBFDBQ-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.21
Rot. Bonds8

About 1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea

1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea (PubChem CID 58087889) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea
PubChem CID58087889
Molecular FormulaC29H29F2N5O3
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea
SMILESCCN(C(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(OC)cc23)c1F)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C29H29F2N5O3/c1-3-36(19-11-12-35(17-19)16-18-7-5-4-6-8-18)29(38)34-24-10-9-23(30)25(26(24)31)27(37)22-15-33-28-21(22)13-20(39-2)14-32-28/h4-10,13-15,19H,3,11-12,16-17H2,1-2H3,(H,32,33)(H,34,38)
InChIKeyCYHSVVBKEBFDBQ-UHFFFAOYSA-N
XLogP5.21
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea (CID 58087889) is 1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea is CCN(C(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(OC)cc23)c1F)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea?
The InChIKey is CYHSVVBKEBFDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-3-36(19-11-12-35(17-19)16-18-7-5-4-6-8-18)29(38)34-24-10-9-23(30)25(26(24)31)27(37)22-15-33-28-21(22)13-20(39-2)14-32-28/h4-10,13-15,19H,3,11-12,16-17H2,1-2H3,(H,32,33)(H,34,38).
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea?
1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea has a molecular weight of 533.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea is sourced from PubChem (CID 58087889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).