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

C19H19ClF2N6O2 — CID 156576772

IUPAC1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESCOc1cnc2[nH]cc(NC(=O)Nc3cnc(N4CCC(F)(F)CC4)c(Cl)c3)c2c1
InChIInChI=1S/C19H19ClF2N6O2/c1-30-12-7-13-15(10-24-16(13)23-9-12)27-18(29)26-11-6-14(20)17(25-8-11)28-4-2-19(21,22)3-5-28/h6-10H,2-5H2,1H3,(H,23,24)(H2,26,27,29)
InChIKeyMVGYWJUXNVHPDI-UHFFFAOYSA-N
MW436.85 g/mol
LogP4.50
Rot. Bonds4

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

1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea (PubChem CID 156576772) has the molecular formula C19H19ClF2N6O2 and a molecular weight of 436.85 g/mol. Its IUPAC name is 1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
PubChem CID156576772
Molecular FormulaC19H19ClF2N6O2
Molecular Weight436.85 g/mol
Exact Mass436.12
IUPAC Name1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESCOc1cnc2[nH]cc(NC(=O)Nc3cnc(N4CCC(F)(F)CC4)c(Cl)c3)c2c1
InChIInChI=1S/C19H19ClF2N6O2/c1-30-12-7-13-15(10-24-16(13)23-9-12)27-18(29)26-11-6-14(20)17(25-8-11)28-4-2-19(21,22)3-5-28/h6-10H,2-5H2,1H3,(H,23,24)(H2,26,27,29)
InChIKeyMVGYWJUXNVHPDI-UHFFFAOYSA-N
XLogP4.50
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea
CID 156576861
1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 171401460
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
1-[5-chloro-6-(3,3-difluoro-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576736
1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea
CID 156574923
1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156565904
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134217590
1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576796
2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
CID 170154669
1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 156574513

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The IUPAC name of 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) is 1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The canonical SMILES for 1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea is COc1cnc2[nH]cc(NC(=O)Nc3cnc(N4CCC(F)(F)CC4)c(Cl)c3)c2c1.
What is the InChIKey of 1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The InChIKey is MVGYWJUXNVHPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N6O2/c1-30-12-7-13-15(10-24-16(13)23-9-12)27-18(29)26-11-6-14(20)17(25-8-11)28-4-2-19(21,22)3-5-28/h6-10H,2-5H2,1H3,(H,23,24)(H2,26,27,29).
What are the key properties of 1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea has a molecular weight of 436.85 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea is sourced from PubChem (CID 156576772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).