N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide

C25H21F2N9O2S — CID 172636541

IUPACN-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2ccc3c(c2)N2N=NNN2C(O)N3)s1
InChIInChI=1S/C25H21F2N9O2S/c26-18-6-3-14(10-19(18)27)12-30-24(37)17-2-1-9-28-23(17)29-13-16-5-8-22(39-16)15-4-7-20-21(11-15)35-33-32-34-36(35)25(38)31-20/h1-11,25,31,38H,12-13H2,(H,28,29)(H,30,37)(H,33,34)
InChIKeyZGRUKSLWRXRCKO-UHFFFAOYSA-N
MW549.57 g/mol
LogP4.16
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide (PubChem CID 172636541) has the molecular formula C25H21F2N9O2S and a molecular weight of 549.57 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
PubChem CID172636541
Molecular FormulaC25H21F2N9O2S
Molecular Weight549.57 g/mol
Exact Mass549.15
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2ccc3c(c2)N2N=NNN2C(O)N3)s1
InChIInChI=1S/C25H21F2N9O2S/c26-18-6-3-14(10-19(18)27)12-30-24(37)17-2-1-9-28-23(17)29-13-16-5-8-22(39-16)15-4-7-20-21(11-15)35-33-32-34-36(35)25(38)31-20/h1-11,25,31,38H,12-13H2,(H,28,29)(H,30,37)(H,33,34)
InChIKeyZGRUKSLWRXRCKO-UHFFFAOYSA-N
XLogP4.16
TPSA129.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 52932433
N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 122546332
N-[(3,4-difluorophenyl)methyl]-2-(prop-2-ynylamino)pyridine-3-carboxamide
CID 86669490
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-bromo-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 67086389
[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid
CID 142769027
N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide
CID 77457184
N-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362735
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide
CID 122546311
1-[(3,4-difluorophenyl)methyl]-N-[[5-(1H-isoindol-5-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
CID 159081235
2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 88852211
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide
CID 145300826
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide
CID 67086312

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide (CID 172636541) is N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2ccc3c(c2)N2N=NNN2C(O)N3)s1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?
The InChIKey is ZGRUKSLWRXRCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N9O2S/c26-18-6-3-14(10-19(18)27)12-30-24(37)17-2-1-9-28-23(17)29-13-16-5-8-22(39-16)15-4-7-20-21(11-15)35-33-32-34-36(35)25(38)31-20/h1-11,25,31,38H,12-13H2,(H,28,29)(H,30,37)(H,33,34).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide has a molecular weight of 549.57 g/mol, XLogP of 4.16, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 172636541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).