N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide

C17H22FN5O — CID 167880020

IUPACN-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide
SMILESCC(NCc1nnc2n1CCCC2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H22FN5O/c1-12(17(24)20-10-13-5-7-14(18)8-6-13)19-11-16-22-21-15-4-2-3-9-23(15)16/h5-8,12,19H,2-4,9-11H2,1H3,(H,20,24)
InChIKeyMPZDPHNUSRQNOZ-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.55
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide

N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide (PubChem CID 167880020) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide
PubChem CID167880020
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide
SMILESCC(NCc1nnc2n1CCCC2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H22FN5O/c1-12(17(24)20-10-13-5-7-14(18)8-6-13)19-11-16-22-21-15-4-2-3-9-23(15)16/h5-8,12,19H,2-4,9-11H2,1H3,(H,20,24)
InChIKeyMPZDPHNUSRQNOZ-UHFFFAOYSA-N
XLogP1.55
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]propanamide
CID 97089766
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949
N-(2-methoxyethyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide
CID 107077761
1-piperidin-1-yl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propan-1-one
CID 107077762
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111307106
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide
CID 53499925
(2R)-2-naphthalen-2-yloxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 97152164
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 47460581
(2R)-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 94216506
1-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 104578489
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143616
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 87045977

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide (CID 167880020) is N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide is CC(NCc1nnc2n1CCCC2)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide?
The InChIKey is MPZDPHNUSRQNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-12(17(24)20-10-13-5-7-14(18)8-6-13)19-11-16-22-21-15-4-2-3-9-23(15)16/h5-8,12,19H,2-4,9-11H2,1H3,(H,20,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide?
N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide has a molecular weight of 331.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide is sourced from PubChem (CID 167880020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).