2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide

C22H26F3N5O — CID 150656300

IUPAC2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
SMILES[H]/N=C(\N)N(CCC1CC1)c1cc(C(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)cc(C)n1
InChIInChI=1S/C22H26F3N5O/c1-13-10-17(12-19(28-13)30(21(26)27)9-8-15-6-7-15)20(31)29-14(2)16-4-3-5-18(11-16)22(23,24)25/h3-5,10-12,14-15H,6-9H2,1-2H3,(H3,26,27)(H,29,31)/t14-/m1/s1
InChIKeyJCXPIRNODQEKTR-CQSZACIVSA-N
MW433.48 g/mol
LogP4.40
Rot. Bonds7

About 2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide

2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide (PubChem CID 150656300) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
PubChem CID150656300
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
SMILES[H]/N=C(\N)N(CCC1CC1)c1cc(C(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)cc(C)n1
InChIInChI=1S/C22H26F3N5O/c1-13-10-17(12-19(28-13)30(21(26)27)9-8-15-6-7-15)20(31)29-14(2)16-4-3-5-18(11-16)22(23,24)25/h3-5,10-12,14-15H,6-9H2,1-2H3,(H3,26,27)(H,29,31)/t14-/m1/s1
InChIKeyJCXPIRNODQEKTR-CQSZACIVSA-N
XLogP4.40
TPSA95.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
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

6-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 42936491
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 9116458
4-(2-amino-2-oxoethoxy)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 41188273
2-[2-[cyclopropylmethyl(propyl)amino]-1-hydroxyethyl]-4-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 10346695
3,4-dimethoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 17458520
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 134028925
3-amino-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 66009151
4-(tetrazol-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 41144986
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 159988317
5-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiophene-3-carboxamide
CID 79691672
3-acetamido-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 47004839
2-amino-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 62788576

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide (CID 150656300) is 2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide is [H]/N=C(\N)N(CCC1CC1)c1cc(C(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)cc(C)n1.
What is the InChIKey of 2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide?
The InChIKey is JCXPIRNODQEKTR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-13-10-17(12-19(28-13)30(21(26)27)9-8-15-6-7-15)20(31)29-14(2)16-4-3-5-18(11-16)22(23,24)25/h3-5,10-12,14-15H,6-9H2,1-2H3,(H3,26,27)(H,29,31)/t14-/m1/s1.
What are the key properties of 2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide?
2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(2-cyclopropylethyl)amino]-6-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 150656300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).