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

C26H24FN5O — CID 154840938

IUPAC1-[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
SMILESO=C(NC1CCc2nnc(-c3ccc(F)cc3)n2C1)N[C@@H]1C[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C26H24FN5O/c27-20-9-7-17(8-10-20)25-31-30-24-12-11-21(15-32(24)25)28-26(33)29-23-14-22(23)19-6-5-16-3-1-2-4-18(16)13-19/h1-10,13,21-23H,11-12,14-15H2,(H2,28,29,33)/t21?,22-,23+/m0/s1
InChIKeyCTESSCYQEZTAEZ-ATTQYFOMSA-N
MW441.51 g/mol
LogP4.41
Rot. Bonds4

About 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

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 (PubChem CID 154840938) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID154840938
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name1-[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
SMILESO=C(NC1CCc2nnc(-c3ccc(F)cc3)n2C1)N[C@@H]1C[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C26H24FN5O/c27-20-9-7-17(8-10-20)25-31-30-24-12-11-21(15-32(24)25)28-26(33)29-23-14-22(23)19-6-5-16-3-1-2-4-18(16)13-19/h1-10,13,21-23H,11-12,14-15H2,(H2,28,29,33)/t21?,22-,23+/m0/s1
InChIKeyCTESSCYQEZTAEZ-ATTQYFOMSA-N
XLogP4.41
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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
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
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
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
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
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
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
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
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
1-[(3S,4S)-4-hydroxyoxolan-3-yl]-3-[(1R,2S)-2-naphthalen-2-ylcyclopropyl]urea
CID 166321250

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1CCc2nnc(-c3ccc(F)cc3)n2C1)N[C@@H]1C[C@H]1c1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is CTESSCYQEZTAEZ-ATTQYFOMSA-N. The full InChI is InChI=1S/C26H24FN5O/c27-20-9-7-17(8-10-20)25-31-30-24-12-11-21(15-32(24)25)28-26(33)29-23-14-22(23)19-6-5-16-3-1-2-4-18(16)13-19/h1-10,13,21-23H,11-12,14-15H2,(H2,28,29,33)/t21?,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 441.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154840938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).