1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea

C19H19ClF2N4O2 — CID 58065988

IUPAC1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea
SMILESCCCCNC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C19H19ClF2N4O2/c1-2-3-6-23-19(28)26-14-5-4-13(21)15(16(14)22)17(27)12-9-25-18-11(12)7-10(20)8-24-18/h4-5,7-9,17,27H,2-3,6H2,1H3,(H,24,25)(H2,23,26,28)
InChIKeyYUNVNCXTNMRIMJ-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.50
Rot. Bonds6

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

1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea (PubChem CID 58065988) has the molecular formula C19H19ClF2N4O2 and a molecular weight of 408.84 g/mol. Its IUPAC name is 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea
PubChem CID58065988
Molecular FormulaC19H19ClF2N4O2
Molecular Weight408.84 g/mol
Exact Mass408.12
IUPAC Name1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea
SMILESCCCCNC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C19H19ClF2N4O2/c1-2-3-6-23-19(28)26-14-5-4-13(21)15(16(14)22)17(27)12-9-25-18-11(12)7-10(20)8-24-18/h4-5,7-9,17,27H,2-3,6H2,1H3,(H,24,25)(H2,23,26,28)
InChIKeyYUNVNCXTNMRIMJ-UHFFFAOYSA-N
XLogP4.50
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea?
The IUPAC name of 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea (CID 58065988) is 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea.
What is the SMILES notation for 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea?
The canonical SMILES for 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea is CCCCNC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F.
What is the InChIKey of 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea?
The InChIKey is YUNVNCXTNMRIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O2/c1-2-3-6-23-19(28)26-14-5-4-13(21)15(16(14)22)17(27)12-9-25-18-11(12)7-10(20)8-24-18/h4-5,7-9,17,27H,2-3,6H2,1H3,(H,24,25)(H2,23,26,28).
What are the key properties of 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea?
1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea has a molecular weight of 408.84 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]urea is sourced from PubChem (CID 58065988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).