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

C20H21ClF2N4O2 — CID 58065904

IUPAC1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C20H21ClF2N4O2/c1-3-4-7-27(2)20(29)26-15-6-5-14(22)16(17(15)23)18(28)13-10-25-19-12(13)8-11(21)9-24-19/h5-6,8-10,18,28H,3-4,7H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyZRCQDSURYHJFNK-UHFFFAOYSA-N
MW422.86 g/mol
LogP4.84
Rot. Bonds6

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

1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea (PubChem CID 58065904) has the molecular formula C20H21ClF2N4O2 and a molecular weight of 422.86 g/mol. Its IUPAC name is 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea
PubChem CID58065904
Molecular FormulaC20H21ClF2N4O2
Molecular Weight422.86 g/mol
Exact Mass422.13
IUPAC Name1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C20H21ClF2N4O2/c1-3-4-7-27(2)20(29)26-15-6-5-14(22)16(17(15)23)18(28)13-10-25-19-12(13)8-11(21)9-24-19/h5-6,8-10,18,28H,3-4,7H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyZRCQDSURYHJFNK-UHFFFAOYSA-N
XLogP4.84
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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]-1-methylurea?
The IUPAC name of 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea (CID 58065904) is 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea.
What is the SMILES notation for 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea?
The canonical SMILES for 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea is CCCCN(C)C(=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]-1-methylurea?
The InChIKey is ZRCQDSURYHJFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O2/c1-3-4-7-27(2)20(29)26-15-6-5-14(22)16(17(15)23)18(28)13-10-25-19-12(13)8-11(21)9-24-19/h5-6,8-10,18,28H,3-4,7H2,1-2H3,(H,24,25)(H,26,29).
What are the key properties of 1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea?
1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea has a molecular weight of 422.86 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 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]-1-methylurea is sourced from PubChem (CID 58065904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).