5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide

C21H21FN6O2 — CID 97346852

IUPAC5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)N[C@H]2CCc3nnc(-c4ccc(F)cc4)n3C2)cc1C(N)=O
InChIInChI=1S/C21H21FN6O2/c1-12-2-7-15(10-17(12)19(23)29)24-21(30)25-16-8-9-18-26-27-20(28(18)11-16)13-3-5-14(22)6-4-13/h2-7,10,16H,8-9,11H2,1H3,(H2,23,29)(H2,24,25,30)/t16-/m0/s1
InChIKeySHWRYFLOODYVCV-INIZCTEOSA-N
MW408.44 g/mol
LogP2.63
Rot. Bonds4

About 5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide

5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide (PubChem CID 97346852) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide.

Molecular Properties

Compound Name5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide
PubChem CID97346852
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)N[C@H]2CCc3nnc(-c4ccc(F)cc4)n3C2)cc1C(N)=O
InChIInChI=1S/C21H21FN6O2/c1-12-2-7-15(10-17(12)19(23)29)24-21(30)25-16-8-9-18-26-27-20(28(18)11-16)13-3-5-14(22)6-4-13/h2-7,10,16H,8-9,11H2,1H3,(H2,23,29)(H2,24,25,30)/t16-/m0/s1
InChIKeySHWRYFLOODYVCV-INIZCTEOSA-N
XLogP2.63
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-pyridin-4-ylurea
CID 75475624
1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 154837502
N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2-dimethylpropanamide
CID 97346541
1-(3,4-difluorophenyl)-3-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea
CID 97343562
5-cyclopropyl-N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methylpyrazole-4-carboxamide
CID 127787077
cis-(1R,3S)-3-[[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066761
2-(dimethylamino)-N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]pyridine-3-carboxamide
CID 97346553
N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]morpholine-4-carboxamide
CID 97346653
N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(4-methoxyphenyl)acetamide
CID 136521812
1-ethyl-N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]cyclobutane-1-carboxamide
CID 136521813
N-[(6R)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(2-methoxyphenyl)acetamide
CID 97346535
1-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-[(1R,2S)-2-naphthalen-2-ylcyclopropyl]urea
CID 154840938

Frequently Asked Questions

What is the IUPAC name of 5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide?
The IUPAC name of 5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide (CID 97346852) is 5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide.
What is the SMILES notation for 5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide?
The canonical SMILES for 5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide is Cc1ccc(NC(=O)N[C@H]2CCc3nnc(-c4ccc(F)cc4)n3C2)cc1C(N)=O.
What is the InChIKey of 5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide?
The InChIKey is SHWRYFLOODYVCV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-12-2-7-15(10-17(12)19(23)29)24-21(30)25-16-8-9-18-26-27-20(28(18)11-16)13-3-5-14(22)6-4-13/h2-7,10,16H,8-9,11H2,1H3,(H2,23,29)(H2,24,25,30)/t16-/m0/s1.
What are the key properties of 5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide?
5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide has a molecular weight of 408.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6S)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]carbamoylamino]-2-methylbenzamide is sourced from PubChem (CID 97346852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).