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

C22H23ClF2N6O2 — CID 156576736

IUPAC1-[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
SMILESO=C(Nc1cnc(N2CCC3(CC2)CCC(F)(F)CO3)c(Cl)c1)Nc1c[nH]c2cccnc12
InChIInChI=1S/C22H23ClF2N6O2/c23-15-10-14(29-20(32)30-17-12-27-16-2-1-7-26-18(16)17)11-28-19(15)31-8-5-21(6-9-31)3-4-22(24,25)13-33-21/h1-2,7,10-12,27H,3-6,8-9,13H2,(H2,29,30,32)
InChIKeyQRPSDLIFPMUOMS-UHFFFAOYSA-N
MW476.92 g/mol
LogP5.04
Rot. Bonds3

About 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

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 (PubChem CID 156576736) has the molecular formula C22H23ClF2N6O2 and a molecular weight of 476.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID156576736
Molecular FormulaC22H23ClF2N6O2
Molecular Weight476.92 g/mol
Exact Mass476.15
IUPAC Name1-[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
SMILESO=C(Nc1cnc(N2CCC3(CC2)CCC(F)(F)CO3)c(Cl)c1)Nc1c[nH]c2cccnc12
InChIInChI=1S/C22H23ClF2N6O2/c23-15-10-14(29-20(32)30-17-12-27-16-2-1-7-26-18(16)17)11-28-19(15)31-8-5-21(6-9-31)3-4-22(24,25)13-33-21/h1-2,7,10-12,27H,3-6,8-9,13H2,(H2,29,30,32)
InChIKeyQRPSDLIFPMUOMS-UHFFFAOYSA-N
XLogP5.04
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576796
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-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509
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-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576792
1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576782
9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane
CID 156565872
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
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-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea
CID 156574923
2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
CID 170154669
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cnc(N2CCC3(CC2)CCC(F)(F)CO3)c(Cl)c1)Nc1c[nH]c2cccnc12.
What is the InChIKey of 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?
The InChIKey is QRPSDLIFPMUOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N6O2/c23-15-10-14(29-20(32)30-17-12-27-16-2-1-7-26-18(16)17)11-28-19(15)31-8-5-21(6-9-31)3-4-22(24,25)13-33-21/h1-2,7,10-12,27H,3-6,8-9,13H2,(H2,29,30,32).
What are the key properties of 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?
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 has a molecular weight of 476.92 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156576736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).