4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide

C26H30FN7O — CID 165119238

IUPAC4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(C4=CCN(/C(N)=N/[H])CC4)c(F)c3)c(C)c2)CC1
InChIInChI=1S/C26H30FN7O/c1-16-14-19(17-6-10-33(11-7-17)25(28)29)2-4-21(16)24(35)32-20-3-5-22(23(27)15-20)18-8-12-34(13-9-18)26(30)31/h2-6,8,14-15H,7,9-13H2,1H3,(H3,28,29)(H3,30,31)(H,32,35)
InChIKeySDHKVHQTNBGNIY-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.35
Rot. Bonds4

About 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide

4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide (PubChem CID 165119238) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide
PubChem CID165119238
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(C4=CCN(/C(N)=N/[H])CC4)c(F)c3)c(C)c2)CC1
InChIInChI=1S/C26H30FN7O/c1-16-14-19(17-6-10-33(11-7-17)25(28)29)2-4-21(16)24(35)32-20-3-5-22(23(27)15-20)18-8-12-34(13-9-18)26(30)31/h2-6,8,14-15H,7,9-13H2,1H3,(H3,28,29)(H3,30,31)(H,32,35)
InChIKeySDHKVHQTNBGNIY-UHFFFAOYSA-N
XLogP3.35
TPSA135.32 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methylphenyl]-2-methylbenzamide
CID 165119206
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide
CID 165118952
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-methylbenzamide
CID 165118340
2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 165117950
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-chlorophenyl]-3-chlorobenzamide
CID 165118527
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide
CID 165118610
N-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769556
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide
CID 165118808
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide
CID 165118071
tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165117936
tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023786
1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 166477142

Frequently Asked Questions

What is the IUPAC name of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide?
The IUPAC name of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide (CID 165119238) is 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide.
What is the SMILES notation for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide?
The canonical SMILES for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide is [H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(C4=CCN(/C(N)=N/[H])CC4)c(F)c3)c(C)c2)CC1.
What is the InChIKey of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide?
The InChIKey is SDHKVHQTNBGNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-16-14-19(17-6-10-33(11-7-17)25(28)29)2-4-21(16)24(35)32-20-3-5-22(23(27)15-20)18-8-12-34(13-9-18)26(30)31/h2-6,8,14-15H,7,9-13H2,1H3,(H3,28,29)(H3,30,31)(H,32,35).
What are the key properties of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide?
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide has a molecular weight of 475.57 g/mol, XLogP of 3.35, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide is sourced from PubChem (CID 165119238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).