3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C26H27F3N4O4 — CID 175710908

IUPAC3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)[C@H]2CCCN2)nc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O2.C2HF3O2/c1-15-12-13-21(28-23(29)20-11-6-14-25-20)27-22(15)24(30)26-16(2)18-10-5-8-17-7-3-4-9-19(17)18;3-2(4,5)1(6)7/h3-5,7-10,12-13,16,20,25H,6,11,14H2,1-2H3,(H,26,30)(H,27,28,29);(H,6,7)/t16-,20-;/m1./s1
InChIKeyPFKPRBDMNKYWRG-KYSFMIDTSA-N
MW516.52 g/mol
LogP4.36
Rot. Bonds5

About 3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175710908) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is 3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175710908
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC Name3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)[C@H]2CCCN2)nc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O2.C2HF3O2/c1-15-12-13-21(28-23(29)20-11-6-14-25-20)27-22(15)24(30)26-16(2)18-10-5-8-17-7-3-4-9-19(17)18;3-2(4,5)1(6)7/h3-5,7-10,12-13,16,20,25H,6,11,14H2,1-2H3,(H,26,30)(H,27,28,29);(H,6,7)/t16-,20-;/m1./s1
InChIKeyPFKPRBDMNKYWRG-KYSFMIDTSA-N
XLogP4.36
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-(piperidin-4-ylamino)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175710923
(2R)-N-[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175710897
N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175710913
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[[(2S)-pyrrolidin-2-yl]methylamino]benzamide
CID 163231585
5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175710888
2-(cyclopropanecarbonylamino)-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 167794265
(2S)-N-(6-acetamido-2-pyridinyl)pyrrolidine-2-carboxamide
CID 102178535
5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175710928
N-(1-naphthalen-1-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 44589734
2-methyl-5-[1-(4-methylpiperazin-2-yl)ethenylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231750
(2S)-N-anthracen-9-ylpyrrolidine-2-carboxamide
CID 121274960
N-[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 119321690

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175710908) is 3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)[C@H]2CCCN2)nc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PFKPRBDMNKYWRG-KYSFMIDTSA-N. The full InChI is InChI=1S/C24H26N4O2.C2HF3O2/c1-15-12-13-21(28-23(29)20-11-6-14-25-20)27-22(15)24(30)26-16(2)18-10-5-8-17-7-3-4-9-19(17)18;3-2(4,5)1(6)7/h3-5,7-10,12-13,16,20,25H,6,11,14H2,1-2H3,(H,26,30)(H,27,28,29);(H,6,7)/t16-,20-;/m1./s1.
What are the key properties of 3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-6-[[(2R)-pyrrolidine-2-carbonyl]amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).