4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile

C26H27F2N5O3S — CID 176613810

IUPAC4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(NC[C@H]3CNCCO3)nn2-c2ccc(C3CCS(=O)(=O)CC3)cc2F)cc1F
InChIInChI=1S/C26H27F2N5O3S/c27-22-12-19(1-2-20(22)14-29)25-13-26(31-16-21-15-30-7-8-36-21)32-33(25)24-4-3-18(11-23(24)28)17-5-9-37(34,35)10-6-17/h1-4,11-13,17,21,30H,5-10,15-16H2,(H,31,32)/t21-/m1/s1
InChIKeyWCGMBDAZAGEUBO-OAQYLSRUSA-N
MW527.60 g/mol
LogP3.38
Rot. Bonds6

About 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile

4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile (PubChem CID 176613810) has the molecular formula C26H27F2N5O3S and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile
PubChem CID176613810
Molecular FormulaC26H27F2N5O3S
Molecular Weight527.60 g/mol
Exact Mass527.18
IUPAC Name4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(NC[C@H]3CNCCO3)nn2-c2ccc(C3CCS(=O)(=O)CC3)cc2F)cc1F
InChIInChI=1S/C26H27F2N5O3S/c27-22-12-19(1-2-20(22)14-29)25-13-26(31-16-21-15-30-7-8-36-21)32-33(25)24-4-3-18(11-23(24)28)17-5-9-37(34,35)10-6-17/h1-4,11-13,17,21,30H,5-10,15-16H2,(H,31,32)/t21-/m1/s1
InChIKeyWCGMBDAZAGEUBO-OAQYLSRUSA-N
XLogP3.38
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[3-(3-aminopiperidine-1-carbonyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 155483792
5-fluoro-2-(morpholin-2-ylmethylamino)benzonitrile
CID 115324146
4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile
CID 171773588
6-(morpholin-2-ylmethylamino)-3-nitropyridine-2-carbonitrile
CID 103472615
2-fluoro-4-[3-(morpholin-2-ylmethyl)-2-(1,3-oxazol-4-yl)phenyl]benzonitrile
CID 171773651
2-fluoro-4-[2-(4-methyl-2,3-dihydro-1,2-thiazol-5-yl)-3-(morpholin-2-ylmethyl)phenyl]benzonitrile
CID 175639082
2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile
CID 171773521
5-[[6-(1-cyclopropylpyrazol-3-yl)-5-[[(2R)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155595047
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
CID 59790919
2-morpholin-4-yl-5-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]benzonitrile
CID 71113373
2-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]benzonitrile
CID 171773685
N-(morpholin-2-ylmethyl)-4-propan-2-ylpyridin-2-amine
CID 130369631

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile (CID 176613810) is 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(NC[C@H]3CNCCO3)nn2-c2ccc(C3CCS(=O)(=O)CC3)cc2F)cc1F.
What is the InChIKey of 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile?
The InChIKey is WCGMBDAZAGEUBO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27F2N5O3S/c27-22-12-19(1-2-20(22)14-29)25-13-26(31-16-21-15-30-7-8-36-21)32-33(25)24-4-3-18(11-23(24)28)17-5-9-37(34,35)10-6-17/h1-4,11-13,17,21,30H,5-10,15-16H2,(H,31,32)/t21-/m1/s1.
What are the key properties of 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile?
4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile has a molecular weight of 527.60 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 176613810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).