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

C20H22F2N4O3 — CID 69327172

IUPAC1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
SMILESCCCCN(C(N)=O)c1ccc(F)c([C@@H](O)c2c[nH]c3ncc(OC)cc23)c1F
InChIInChI=1S/C20H22F2N4O3/c1-3-4-7-26(20(23)28)15-6-5-14(21)16(17(15)22)18(27)13-10-25-19-12(13)8-11(29-2)9-24-19/h5-6,8-10,18,27H,3-4,7H2,1-2H3,(H2,23,28)(H,24,25)/t18-/m0/s1
InChIKeyMTPTYGXGXVTWGG-SFHVURJKSA-N
MW404.42 g/mol
LogP3.62
Rot. Bonds7

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

1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea (PubChem CID 69327172) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
PubChem CID69327172
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
SMILESCCCCN(C(N)=O)c1ccc(F)c([C@@H](O)c2c[nH]c3ncc(OC)cc23)c1F
InChIInChI=1S/C20H22F2N4O3/c1-3-4-7-26(20(23)28)15-6-5-14(21)16(17(15)22)18(27)13-10-25-19-12(13)8-11(29-2)9-24-19/h5-6,8-10,18,27H,3-4,7H2,1-2H3,(H2,23,28)(H,24,25)/t18-/m0/s1
InChIKeyMTPTYGXGXVTWGG-SFHVURJKSA-N
XLogP3.62
TPSA104.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
The IUPAC name of 1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea (CID 69327172) is 1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
The canonical SMILES for 1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea is CCCCN(C(N)=O)c1ccc(F)c([C@@H](O)c2c[nH]c3ncc(OC)cc23)c1F.
What is the InChIKey of 1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
The InChIKey is MTPTYGXGXVTWGG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-3-4-7-26(20(23)28)15-6-5-14(21)16(17(15)22)18(27)13-10-25-19-12(13)8-11(29-2)9-24-19/h5-6,8-10,18,27H,3-4,7H2,1-2H3,(H2,23,28)(H,24,25)/t18-/m0/s1.
What are the key properties of 1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea has a molecular weight of 404.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[2,4-difluoro-3-[(S)-hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 69327172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).