1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea

C25H26F2N6O3 — CID 87164320

IUPAC1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea
SMILESCC(C)C1=CN(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCO)c4)c3)c(F)c2F)CC=C1
InChIInChI=1S/C25H26F2N6O3/c1-16(2)17-4-3-9-33(14-17)31-25(35)30-20-5-6-22(24(27)23(20)26)36-19-7-8-28-21(12-19)18-13-29-32(15-18)10-11-34/h3-8,12-16,34H,9-11H2,1-2H3,(H2,30,31,35)
InChIKeyDLGGPRKVYOPLCC-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.46
Rot. Bonds8

About 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea

1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea (PubChem CID 87164320) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea.

Molecular Properties

Compound Name1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea
PubChem CID87164320
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea
SMILESCC(C)C1=CN(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCO)c4)c3)c(F)c2F)CC=C1
InChIInChI=1S/C25H26F2N6O3/c1-16(2)17-4-3-9-33(14-17)31-25(35)30-20-5-6-22(24(27)23(20)26)36-19-7-8-28-21(12-19)18-13-29-32(15-18)10-11-34/h3-8,12-16,34H,9-11H2,1-2H3,(H2,30,31,35)
InChIKeyDLGGPRKVYOPLCC-UHFFFAOYSA-N
XLogP4.46
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea?
The IUPAC name of 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea (CID 87164320) is 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea.
What is the SMILES notation for 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea?
The canonical SMILES for 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea is CC(C)C1=CN(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCO)c4)c3)c(F)c2F)CC=C1.
What is the InChIKey of 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea?
The InChIKey is DLGGPRKVYOPLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-16(2)17-4-3-9-33(14-17)31-25(35)30-20-5-6-22(24(27)23(20)26)36-19-7-8-28-21(12-19)18-13-29-32(15-18)10-11-34/h3-8,12-16,34H,9-11H2,1-2H3,(H2,30,31,35).
What are the key properties of 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea?
1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea has a molecular weight of 496.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-2H-pyridin-1-yl)urea is sourced from PubChem (CID 87164320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).