5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide

C20H23F3N6O3 — CID 150450021

IUPAC5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
SMILES[H]/N=C(\N)c1cnc(C)cc1C(=O)NCc1ccc(OCC(F)(F)F)nc1N1CCOCC1
InChIInChI=1S/C20H23F3N6O3/c1-12-8-14(15(10-26-12)17(24)25)19(30)27-9-13-2-3-16(32-11-20(21,22)23)28-18(13)29-4-6-31-7-5-29/h2-3,8,10H,4-7,9,11H2,1H3,(H3,24,25)(H,27,30)
InChIKeyHNOXJFSDLYUGDY-UHFFFAOYSA-N
MW452.44 g/mol
LogP1.78
Rot. Bonds7

About 5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide

5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide (PubChem CID 150450021) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
PubChem CID150450021
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
SMILES[H]/N=C(\N)c1cnc(C)cc1C(=O)NCc1ccc(OCC(F)(F)F)nc1N1CCOCC1
InChIInChI=1S/C20H23F3N6O3/c1-12-8-14(15(10-26-12)17(24)25)19(30)27-9-13-2-3-16(32-11-20(21,22)23)28-18(13)29-4-6-31-7-5-29/h2-3,8,10H,4-7,9,11H2,1H3,(H3,24,25)(H,27,30)
InChIKeyHNOXJFSDLYUGDY-UHFFFAOYSA-N
XLogP1.78
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-methylpropan-2-amine;N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 171922998
N-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-(propanoylamino)pyridine-4-carboxamide
CID 67509130
2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79876922
2-morpholin-4-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 30357957
2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79876857
3,5-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazine-2-carboxamide
CID 174836820
N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592642
2-acetamido-N-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-pyrazine-2-carboxamide
CID 175300278
4-morpholin-4-yl-N-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyridine-2-carboxamide
CID 138043224
2-fluoro-4-hydroxy-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 86786371
2-acetamido-6-methyl-N-[[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67511047
2-(4-hydroxyoxan-4-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]acetamide
CID 171786984

Frequently Asked Questions

What is the IUPAC name of 5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide (CID 150450021) is 5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide is [H]/N=C(\N)c1cnc(C)cc1C(=O)NCc1ccc(OCC(F)(F)F)nc1N1CCOCC1.
What is the InChIKey of 5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The InChIKey is HNOXJFSDLYUGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-12-8-14(15(10-26-12)17(24)25)19(30)27-9-13-2-3-16(32-11-20(21,22)23)28-18(13)29-4-6-31-7-5-29/h2-3,8,10H,4-7,9,11H2,1H3,(H3,24,25)(H,27,30).
What are the key properties of 5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide?
5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamimidoyl-2-methyl-N-[[2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 150450021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).