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

C17H21FN4O — CID 97317459

IUPAC2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide
SMILESCc1nnc2n1C[C@H](NC(=O)C(C)(C)c1cccc(F)c1)CC2
InChIInChI=1S/C17H21FN4O/c1-11-20-21-15-8-7-14(10-22(11)15)19-16(23)17(2,3)12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10H2,1-3H3,(H,19,23)/t14-/m1/s1
InChIKeyDVYZXNWMVNULMU-CQSZACIVSA-N
MW316.38 g/mol
LogP2.13
Rot. Bonds3

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

2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide (PubChem CID 97317459) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide
PubChem CID97317459
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide
SMILESCc1nnc2n1C[C@H](NC(=O)C(C)(C)c1cccc(F)c1)CC2
InChIInChI=1S/C17H21FN4O/c1-11-20-21-15-8-7-14(10-22(11)15)19-16(23)17(2,3)12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10H2,1-3H3,(H,19,23)/t14-/m1/s1
InChIKeyDVYZXNWMVNULMU-CQSZACIVSA-N
XLogP2.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide?
The IUPAC name of 2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide (CID 97317459) is 2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide.
What is the SMILES notation for 2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide?
The canonical SMILES for 2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide is Cc1nnc2n1C[C@H](NC(=O)C(C)(C)c1cccc(F)c1)CC2.
What is the InChIKey of 2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide?
The InChIKey is DVYZXNWMVNULMU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-11-20-21-15-8-7-14(10-22(11)15)19-16(23)17(2,3)12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10H2,1-3H3,(H,19,23)/t14-/m1/s1.
What are the key properties of 2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide?
2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide has a molecular weight of 316.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-methyl-N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propanamide is sourced from PubChem (CID 97317459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).