4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid

C32H38F3N9O5 — CID 174204244

IUPAC4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4OC)n3CCO)c(OC)c2)CC1
InChIInChI=1S/C30H37N9O3.C2HF3O2/c1-41-25-17-21(19-7-11-37(12-8-19)29(31)32)3-5-23(25)27-35-36-28(39(27)15-16-40)24-6-4-22(18-26(24)42-2)20-9-13-38(14-10-20)30(33)34;3-2(4,5)1(6)7/h3-7,9,17-18,40H,8,10-16H2,1-2H3,(H3,31,32)(H3,33,34);(H,6,7)
InChIKeyOUIDLOVPJHPHIZ-UHFFFAOYSA-N
MW685.71 g/mol
LogP3.22
Rot. Bonds8

About 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid

4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 174204244) has the molecular formula C32H38F3N9O5 and a molecular weight of 685.71 g/mol. Its IUPAC name is 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID174204244
Molecular FormulaC32H38F3N9O5
Molecular Weight685.71 g/mol
Exact Mass685.29
IUPAC Name4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4OC)n3CCO)c(OC)c2)CC1
InChIInChI=1S/C30H37N9O3.C2HF3O2/c1-41-25-17-21(19-7-11-37(12-8-19)29(31)32)3-5-23(25)27-35-36-28(39(27)15-16-40)24-6-4-22(18-26(24)42-2)20-9-13-38(14-10-20)30(33)34;3-2(4,5)1(6)7/h3-7,9,17-18,40H,8,10-16H2,1-2H3,(H3,31,32)(H3,33,34);(H,6,7)
InChIKeyOUIDLOVPJHPHIZ-UHFFFAOYSA-N
XLogP3.22
TPSA212.92 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid (CID 174204244) is 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4OC)n3CCO)c(OC)c2)CC1.
What is the InChIKey of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is OUIDLOVPJHPHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O3.C2HF3O2/c1-41-25-17-21(19-7-11-37(12-8-19)29(31)32)3-5-23(25)27-35-36-28(39(27)15-16-40)24-6-4-22(18-26(24)42-2)20-9-13-38(14-10-20)30(33)34;3-2(4,5)1(6)7/h3-7,9,17-18,40H,8,10-16H2,1-2H3,(H3,31,32)(H3,33,34);(H,6,7).
What are the key properties of 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid?
4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 685.71 g/mol, XLogP of 3.22, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174204244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).