N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H26F3N5O — CID 86898093

IUPACN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)NCc2ccnc(N3CCCCCC3)c2)c1C(F)(F)F
InChIInChI=1S/C20H26F3N5O/c1-14(2)28-18(20(21,22)23)16(13-26-28)19(29)25-12-15-7-8-24-17(11-15)27-9-5-3-4-6-10-27/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,25,29)
InChIKeyMBTGBSUQRFLIFV-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.19
Rot. Bonds5

About N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86898093) has the molecular formula C20H26F3N5O and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86898093
Molecular FormulaC20H26F3N5O
Molecular Weight409.46 g/mol
Exact Mass409.21
IUPAC NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)NCc2ccnc(N3CCCCCC3)c2)c1C(F)(F)F
InChIInChI=1S/C20H26F3N5O/c1-14(2)28-18(20(21,22)23)16(13-26-28)19(29)25-12-15-7-8-24-17(11-15)27-9-5-3-4-6-10-27/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,25,29)
InChIKeyMBTGBSUQRFLIFV-UHFFFAOYSA-N
XLogP4.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86898044
2-methyl-3-(methylamino)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]propanamide;dihydrochloride
CID 119841377
2-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]benzamide;dihydrochloride
CID 119946399
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 154737151
2-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 119946403
3-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]butanamide
CID 119841392
N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 87005288
2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 134004428
3-bromo-2-hydroxy-5-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]benzamide
CID 71888974
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 132970218
N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51131057
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 154833370

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 86898093) is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)n1ncc(C(=O)NCc2ccnc(N3CCCCCC3)c2)c1C(F)(F)F.
What is the InChIKey of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MBTGBSUQRFLIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O/c1-14(2)28-18(20(21,22)23)16(13-26-28)19(29)25-12-15-7-8-24-17(11-15)27-9-5-3-4-6-10-27/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,25,29).
What are the key properties of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86898093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).