4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile

C20H25BrN4O2 — CID 172598447

IUPAC4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
SMILESN#Cc1cc2c(Br)c(NC3CCC(N4CCC[C@H](CO)C4)CC3)ncc2o1
InChIInChI=1S/C20H25BrN4O2/c21-19-17-8-16(9-22)27-18(17)10-23-20(19)24-14-3-5-15(6-4-14)25-7-1-2-13(11-25)12-26/h8,10,13-15,26H,1-7,11-12H2,(H,23,24)/t13-,14?,15?/m0/s1
InChIKeyWOZHRJBYHQAHGF-NFOMZHRRSA-N
MW433.35 g/mol
LogP3.89
Rot. Bonds4

About 4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile

4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (PubChem CID 172598447) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is 4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
PubChem CID172598447
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
SMILESN#Cc1cc2c(Br)c(NC3CCC(N4CCC[C@H](CO)C4)CC3)ncc2o1
InChIInChI=1S/C20H25BrN4O2/c21-19-17-8-16(9-22)27-18(17)10-23-20(19)24-14-3-5-15(6-4-14)25-7-1-2-13(11-25)12-26/h8,10,13-15,26H,1-7,11-12H2,(H,23,24)/t13-,14?,15?/m0/s1
InChIKeyWOZHRJBYHQAHGF-NFOMZHRRSA-N
XLogP3.89
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]piperidine-3-carboxamide
CID 172598249
4-bromo-5-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599197
4-bromo-5-[[4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598482
4-bromo-5-[[4-(3,4-difluoropyrrolidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599696
4-bromo-5-[(4-thiomorpholin-4-ylcyclohexyl)amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598703
4-bromo-5-[[4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598395
(2R)-1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 172598787
4-bromo-5-[[1-(oxetan-3-yl)pyrrolidin-3-yl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598454
N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane
CID 172598133
4-bromo-5-[[4-[(2R)-2-methyl-6-methylidenemorpholin-4-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599556
4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599379
4-bromo-5-[[1-(oxetan-3-yl)azetidin-3-yl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598885

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of 4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (CID 172598447) is 4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for 4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for 4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is N#Cc1cc2c(Br)c(NC3CCC(N4CCC[C@H](CO)C4)CC3)ncc2o1.
What is the InChIKey of 4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The InChIKey is WOZHRJBYHQAHGF-NFOMZHRRSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c21-19-17-8-16(9-22)27-18(17)10-23-20(19)24-14-3-5-15(6-4-14)25-7-1-2-13(11-25)12-26/h8,10,13-15,26H,1-7,11-12H2,(H,23,24)/t13-,14?,15?/m0/s1.
What are the key properties of 4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile has a molecular weight of 433.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 172598447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).