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

C20H21F2N5O — CID 156576792

IUPAC1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
SMILESCc1cc(NC(=O)Nc2c[nH]c3cccnc23)cnc1C1CCC(F)(F)CC1
InChIInChI=1S/C20H21F2N5O/c1-12-9-14(10-25-17(12)13-4-6-20(21,22)7-5-13)26-19(28)27-16-11-24-15-3-2-8-23-18(15)16/h2-3,8-11,13,24H,4-7H2,1H3,(H2,26,27,28)
InChIKeyFTYSAHIGNKMRNF-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.20
Rot. Bonds3

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

1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea (PubChem CID 156576792) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
PubChem CID156576792
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
SMILESCc1cc(NC(=O)Nc2c[nH]c3cccnc23)cnc1C1CCC(F)(F)CC1
InChIInChI=1S/C20H21F2N5O/c1-12-9-14(10-25-17(12)13-4-6-20(21,22)7-5-13)26-19(28)27-16-11-24-15-3-2-8-23-18(15)16/h2-3,8-11,13,24H,4-7H2,1H3,(H2,26,27,28)
InChIKeyFTYSAHIGNKMRNF-UHFFFAOYSA-N
XLogP5.20
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-1H-indol-3-yl)amino]-N-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]acetamide
CID 164554075
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
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-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea
CID 156574528
1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156574308
1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea
CID 156574301
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-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156565904
1-(1-phenylpiperidin-4-yl)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 146642263
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
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-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
The IUPAC name of 1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea (CID 156576792) is 1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea.
What is the SMILES notation for 1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
The canonical SMILES for 1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea is Cc1cc(NC(=O)Nc2c[nH]c3cccnc23)cnc1C1CCC(F)(F)CC1.
What is the InChIKey of 1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
The InChIKey is FTYSAHIGNKMRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-12-9-14(10-25-17(12)13-4-6-20(21,22)7-5-13)26-19(28)27-16-11-24-15-3-2-8-23-18(15)16/h2-3,8-11,13,24H,4-7H2,1H3,(H2,26,27,28).
What are the key properties of 1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea has a molecular weight of 385.42 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea is sourced from PubChem (CID 156576792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).