(1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile

C22H24ClFN6O2S — CID 176867548

IUPAC(1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
SMILESN#Cc1c(N2CCC(c3ncc(Cl)cn3)C(F)C2)nc2c(c1NC1(CO)CCC1)[S@](=O)CC2
InChIInChI=1S/C22H24ClFN6O2S/c23-13-9-26-20(27-10-13)14-2-6-30(11-16(14)24)21-15(8-25)18(29-22(12-31)4-1-5-22)19-17(28-21)3-7-33(19)32/h9-10,14,16,31H,1-7,11-12H2,(H,28,29)/t14?,16?,33-/m1/s1
InChIKeyYKBXGRKDSKHLHJ-FNPRPQRLSA-N
MW490.99 g/mol
LogP2.72
Rot. Bonds5

About (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile

(1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 176867548) has the molecular formula C22H24ClFN6O2S and a molecular weight of 490.99 g/mol. Its IUPAC name is (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name(1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
PubChem CID176867548
Molecular FormulaC22H24ClFN6O2S
Molecular Weight490.99 g/mol
Exact Mass490.14
IUPAC Name(1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
SMILESN#Cc1c(N2CCC(c3ncc(Cl)cn3)C(F)C2)nc2c(c1NC1(CO)CCC1)[S@](=O)CC2
InChIInChI=1S/C22H24ClFN6O2S/c23-13-9-26-20(27-10-13)14-2-6-30(11-16(14)24)21-15(8-25)18(29-22(12-31)4-1-5-22)19-17(28-21)3-7-33(19)32/h9-10,14,16,31H,1-7,11-12H2,(H,28,29)/t14?,16?,33-/m1/s1
InChIKeyYKBXGRKDSKHLHJ-FNPRPQRLSA-N
XLogP2.72
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile with MolForge

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Related Compounds

5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176866945
(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868220
(1R)-5-[4-(4-chlorophenyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176869154
(1S)-5-[4-(4-chlorophenyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868660
(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176866781
(1S)-5-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868451
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868972
[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176867376
(1S)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[2,3-c]pyridine-4-carbonitrile
CID 176869095
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868875
[1-[[(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176868395
[1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176869170

Frequently Asked Questions

What is the IUPAC name of (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile (CID 176867548) is (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile is N#Cc1c(N2CCC(c3ncc(Cl)cn3)C(F)C2)nc2c(c1NC1(CO)CCC1)[S@](=O)CC2.
What is the InChIKey of (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is YKBXGRKDSKHLHJ-FNPRPQRLSA-N. The full InChI is InChI=1S/C22H24ClFN6O2S/c23-13-9-26-20(27-10-13)14-2-6-30(11-16(14)24)21-15(8-25)18(29-22(12-31)4-1-5-22)19-17(28-21)3-7-33(19)32/h9-10,14,16,31H,1-7,11-12H2,(H,28,29)/t14?,16?,33-/m1/s1.
What are the key properties of (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile?
(1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 490.99 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 176867548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).