1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea

C17H14F3N5O — CID 156576822

IUPAC1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESO=C(Nc1ccc(C2CC(F)(F)C2)nc1)Nc1c[nH]c2ncc(F)cc12
InChIInChI=1S/C17H14F3N5O/c18-10-3-12-14(8-23-15(12)22-6-10)25-16(26)24-11-1-2-13(21-7-11)9-4-17(19,20)5-9/h1-3,6-9H,4-5H2,(H,22,23)(H2,24,25,26)
InChIKeyLYSNJONBXNZMDQ-UHFFFAOYSA-N
MW361.33 g/mol
LogP4.25
Rot. Bonds3

About 1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea

1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea (PubChem CID 156576822) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
PubChem CID156576822
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESO=C(Nc1ccc(C2CC(F)(F)C2)nc1)Nc1c[nH]c2ncc(F)cc12
InChIInChI=1S/C17H14F3N5O/c18-10-3-12-14(8-23-15(12)22-6-10)25-16(26)24-11-1-2-13(21-7-11)9-4-17(19,20)5-9/h1-3,6-9H,4-5H2,(H,22,23)(H2,24,25,26)
InChIKeyLYSNJONBXNZMDQ-UHFFFAOYSA-N
XLogP4.25
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156565904
1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156574308
1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 146642399
1-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-3-(1H-indol-3-yl)urea
CID 156574323
1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156576770
1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576759
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 153389341
1-(4-chloro-1H-indol-6-yl)-3-[6-(3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]urea
CID 155411968
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576772
1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642784

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The IUPAC name of 1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea (CID 156576822) is 1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea.
What is the SMILES notation for 1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The canonical SMILES for 1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea is O=C(Nc1ccc(C2CC(F)(F)C2)nc1)Nc1c[nH]c2ncc(F)cc12.
What is the InChIKey of 1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The InChIKey is LYSNJONBXNZMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O/c18-10-3-12-14(8-23-15(12)22-6-10)25-16(26)24-11-1-2-13(21-7-11)9-4-17(19,20)5-9/h1-3,6-9H,4-5H2,(H,22,23)(H2,24,25,26).
What are the key properties of 1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea has a molecular weight of 361.33 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea is sourced from PubChem (CID 156576822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).