N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide

C23H20FN5O — CID 92603483

IUPACN-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)C1(c2ccccc2)CC1)c1nc2cc(-c3ccc(F)cc3)ncn2n1
InChIInChI=1S/C23H20FN5O/c1-15(26-22(30)23(11-12-23)17-5-3-2-4-6-17)21-27-20-13-19(25-14-29(20)28-21)16-7-9-18(24)10-8-16/h2-10,13-15H,11-12H2,1H3,(H,26,30)/t15-/m0/s1
InChIKeyJUAGVELUXHUSTK-HNNXBMFYSA-N
MW401.45 g/mol
LogP3.84
Rot. Bonds5

About N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide

N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 92603483) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide
PubChem CID92603483
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC NameN-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)C1(c2ccccc2)CC1)c1nc2cc(-c3ccc(F)cc3)ncn2n1
InChIInChI=1S/C23H20FN5O/c1-15(26-22(30)23(11-12-23)17-5-3-2-4-6-17)21-27-20-13-19(25-14-29(20)28-21)16-7-9-18(24)10-8-16/h2-10,13-15H,11-12H2,1H3,(H,26,30)/t15-/m0/s1
InChIKeyJUAGVELUXHUSTK-HNNXBMFYSA-N
XLogP3.84
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-{(1S,2S)-2-Amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-YL]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-A]pyridin-4-ium
CID 10320144
(2s,3s)-3-Amino-4-[(3s)-3-Fluoropyrrolidin-1-Yl]-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-5-Ylcyclohexyl)butanamide
CID 11495704
(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
B-Raf IN 1
CID 24884503
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964555
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119
N-cyclopropyl-4-[6-[1-(2,3-difluorophenyl)cyclopropyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735441
US10513523, Example 172
CID 122656081
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923
2,7-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 936600
N-(3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)pentanamide
CID 7532156

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide (CID 92603483) is N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide is C[C@H](NC(=O)C1(c2ccccc2)CC1)c1nc2cc(-c3ccc(F)cc3)ncn2n1.
What is the InChIKey of N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is JUAGVELUXHUSTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-15(26-22(30)23(11-12-23)17-5-3-2-4-6-17)21-27-20-13-19(25-14-29(20)28-21)16-7-9-18(24)10-8-16/h2-10,13-15H,11-12H2,1H3,(H,26,30)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide?
N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 401.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 92603483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).