1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea

C24H23F2N5O2 — CID 58065929

IUPAC1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
SMILESCCC(C)NC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C24H23F2N5O2/c1-3-13(2)30-24(33)31-19-7-6-18(25)20(21(19)26)22(32)17-12-29-23-16(17)9-15(11-28-23)14-5-4-8-27-10-14/h4-13,22,32H,3H2,1-2H3,(H,28,29)(H2,30,31,33)
InChIKeyZIXIKYURJZPQIN-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.90
Rot. Bonds6

About 1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea

1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea (PubChem CID 58065929) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
PubChem CID58065929
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
SMILESCCC(C)NC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C24H23F2N5O2/c1-3-13(2)30-24(33)31-19-7-6-18(25)20(21(19)26)22(32)17-12-29-23-16(17)9-15(11-28-23)14-5-4-8-27-10-14/h4-13,22,32H,3H2,1-2H3,(H,28,29)(H2,30,31,33)
InChIKeyZIXIKYURJZPQIN-UHFFFAOYSA-N
XLogP4.90
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
The IUPAC name of 1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea (CID 58065929) is 1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea is CCC(C)NC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of 1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
The InChIKey is ZIXIKYURJZPQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-3-13(2)30-24(33)31-19-7-6-18(25)20(21(19)26)22(32)17-12-29-23-16(17)9-15(11-28-23)14-5-4-8-27-10-14/h4-13,22,32H,3H2,1-2H3,(H,28,29)(H2,30,31,33).
What are the key properties of 1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea has a molecular weight of 451.48 g/mol, XLogP of 4.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 58065929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).