4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid

C23H18F2N6O4 — CID 12001885

IUPAC4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18F2N6O4/c1-12(14-3-5-15(6-4-14)22(34)35)29-21(33)19-9-18(30-23-27-11-28-31(19)23)20(32)26-10-13-2-7-16(24)17(25)8-13/h2-9,11-12H,10H2,1H3,(H,26,32)(H,29,33)(H,34,35)/t12-/m0/s1
InChIKeyFLNREJQJMHXNRM-LBPRGKRZSA-N
MW480.43 g/mol
LogP2.52
Rot. Bonds7

About 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 12001885) has the molecular formula C23H18F2N6O4 and a molecular weight of 480.43 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID12001885
Molecular FormulaC23H18F2N6O4
Molecular Weight480.43 g/mol
Exact Mass480.14
IUPAC Name4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18F2N6O4/c1-12(14-3-5-15(6-4-14)22(34)35)29-21(33)19-9-18(30-23-27-11-28-31(19)23)20(32)26-10-13-2-7-16(24)17(25)8-13/h2-9,11-12H,10H2,1H3,(H,26,32)(H,29,33)(H,34,35)/t12-/m0/s1
InChIKeyFLNREJQJMHXNRM-LBPRGKRZSA-N
XLogP2.52
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162644601
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
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CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 86766582
4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559582
2-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559648
4-((4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(((2S,4R)-4-fluoropyrrolidin-2-yl)methyl)benzamido)methyl)benzoic acid
CID 53323485
2-Fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
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US8785489, 4-[({[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
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US8785489, 4-[({[1-methyl-5-(2-pyrimidin-2-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 66989094

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (CID 12001885) is 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is FLNREJQJMHXNRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H18F2N6O4/c1-12(14-3-5-15(6-4-14)22(34)35)29-21(33)19-9-18(30-23-27-11-28-31(19)23)20(32)26-10-13-2-7-16(24)17(25)8-13/h2-9,11-12H,10H2,1H3,(H,26,32)(H,29,33)(H,34,35)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 480.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 12001885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).