1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea

C19H18ClF2N5O — CID 156565904

IUPAC1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C19H18ClF2N5O/c20-12-7-14-16(10-25-17(14)24-8-12)27-18(28)26-13-1-2-15(23-9-13)11-3-5-19(21,22)6-4-11/h1-2,7-11H,3-6H2,(H,24,25)(H2,26,27,28)
InChIKeyYWYLIGVQGFOPJA-UHFFFAOYSA-N
MW405.84 g/mol
LogP5.55
Rot. Bonds3

About 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea

1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea (PubChem CID 156565904) has the molecular formula C19H18ClF2N5O and a molecular weight of 405.84 g/mol. Its IUPAC name is 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
PubChem CID156565904
Molecular FormulaC19H18ClF2N5O
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C19H18ClF2N5O/c20-12-7-14-16(10-25-17(14)24-8-12)27-18(28)26-13-1-2-15(23-9-13)11-3-5-19(21,22)6-4-11/h1-2,7-11H,3-6H2,(H,24,25)(H2,26,27,28)
InChIKeyYWYLIGVQGFOPJA-UHFFFAOYSA-N
XLogP5.55
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.84
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea (CID 156565904) is 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea is O=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The InChIKey is YWYLIGVQGFOPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O/c20-12-7-14-16(10-25-17(14)24-8-12)27-18(28)26-13-1-2-15(23-9-13)11-3-5-19(21,22)6-4-11/h1-2,7-11H,3-6H2,(H,24,25)(H2,26,27,28).
What are the key properties of 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea has a molecular weight of 405.84 g/mol, XLogP of 5.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea is sourced from PubChem (CID 156565904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).