3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C20H20F3N5O3 — CID 167772045

IUPAC3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCc1cccnc1C(=O)NCc1nc2ccccc2n1C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O.C2HF3O2/c19-10-12-4-3-9-20-17(12)18(24)21-11-16-22-14-5-1-2-6-15(14)23(16)13-7-8-13;3-2(4,5)1(6)7/h1-6,9,13H,7-8,10-11,19H2,(H,21,24);(H,6,7)
InChIKeyLAHCYSGUNGXLRL-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.79
Rot. Bonds5

About 3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167772045) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167772045
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCc1cccnc1C(=O)NCc1nc2ccccc2n1C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O.C2HF3O2/c19-10-12-4-3-9-20-17(12)18(24)21-11-16-22-14-5-1-2-6-15(14)23(16)13-7-8-13;3-2(4,5)1(6)7/h1-6,9,13H,7-8,10-11,19H2,(H,21,24);(H,6,7)
InChIKeyLAHCYSGUNGXLRL-UHFFFAOYSA-N
XLogP2.79
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 167772045) is 3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is NCc1cccnc1C(=O)NCc1nc2ccccc2n1C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LAHCYSGUNGXLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O.C2HF3O2/c19-10-12-4-3-9-20-17(12)18(24)21-11-16-22-14-5-1-2-6-15(14)23(16)13-7-8-13;3-2(4,5)1(6)7/h1-6,9,13H,7-8,10-11,19H2,(H,21,24);(H,6,7).
What are the key properties of 3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167772045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).