6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride

C77H64Cl3F12N15O8 — CID 160687227

IUPAC6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride
SMILESCl.Cl.Nc1cccc(-c2nncn2C(CF)CF)n1.O=C(Cc1ccc(F)c(C(=O)Cl)c1)c1ccccc1.O=C(Cc1ccc(F)c(C(=O)Nc2cccc(-c3nncn3C(CF)CF)n2)c1)c1ccccc1.O=C(Cc1ccc(F)c(C(=O)Nc2cccc(-c3nncn3C(CF)CF)n2)c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/2C25H20F3N5O2.C15H10ClFO2.C10H11F2N5.C2HF3O2.2ClH/c2*26-13-18(14-27)33-15-29-32-24(33)21-7-4-8-23(30-21)31-25(35)19-11-16(9-10-20(19)28)12-22(34)17-5-2-1-3-6-17;16-15(19)12-8-10(6-7-13(12)17)9-14(18)11-4-2-1-3-5-11;11-4-7(5-12)17-6-14-16-10(17)8-2-1-3-9(13)15-8;3-2(4,5)1(6)7;;/h2*1-11,15,18H,12-14H2,(H,30,31,35);1-8H,9H2;1-3,6-7H,4-5H2,(H2,13,15);(H,6,7);2*1H
InChIKeyZTTCRJFFHYJYEQ-UHFFFAOYSA-N
MW1661.79 g/mol
LogP15.78
Rot. Bonds26

About 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride

6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride (PubChem CID 160687227) has the molecular formula C77H64Cl3F12N15O8 and a molecular weight of 1661.79 g/mol. Its IUPAC name is 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride.

Molecular Properties

Compound Name6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride
PubChem CID160687227
Molecular FormulaC77H64Cl3F12N15O8
Molecular Weight1661.79 g/mol
Exact Mass1659.39
IUPAC Name6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride
SMILESCl.Cl.Nc1cccc(-c2nncn2C(CF)CF)n1.O=C(Cc1ccc(F)c(C(=O)Cl)c1)c1ccccc1.O=C(Cc1ccc(F)c(C(=O)Nc2cccc(-c3nncn3C(CF)CF)n2)c1)c1ccccc1.O=C(Cc1ccc(F)c(C(=O)Nc2cccc(-c3nncn3C(CF)CF)n2)c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/2C25H20F3N5O2.C15H10ClFO2.C10H11F2N5.C2HF3O2.2ClH/c2*26-13-18(14-27)33-15-29-32-24(33)21-7-4-8-23(30-21)31-25(35)19-11-16(9-10-20(19)28)12-22(34)17-5-2-1-3-6-17;16-15(19)12-8-10(6-7-13(12)17)9-14(18)11-4-2-1-3-5-11;11-4-7(5-12)17-6-14-16-10(17)8-2-1-3-9(13)15-8;3-2(4,5)1(6)7;;/h2*1-11,15,18H,12-14H2,(H,30,31,35);1-8H,9H2;1-3,6-7H,4-5H2,(H2,13,15);(H,6,7);2*1H
InChIKeyZTTCRJFFHYJYEQ-UHFFFAOYSA-N
XLogP15.78
TPSA320.60 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.79
LogP ≤ 515.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride with MolForge

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Related Compounds

5-[2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide
CID 158847469
6-amino-N-[(2R)-1-hydroxypropan-2-yl]-N-methanimidoylpyridine-2-carboximidamide;2-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-5-phenacylbenzamide;[(2R)-2-[3-[6-[(2-fluoro-5-phenacylbenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl] 2-fluoro-5-phenacylbenzoate;2-fluoro-5-phenacylbenzoyl chloride;methane;oxolan-2-ol
CID 157805659
5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;benzoyl chloride;bis(2-fluoro-5-phenacyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride
CID 158222484
methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide)
CID 159123753
5-(2-aminocyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-5-[2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropyl]-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-(2-methylcyclopropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 159723203
sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate
CID 160573809
3-fluoronaphthalene-2-carbonyl chloride;3-fluoronaphthalene-2-carboxylic acid;bis(3-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 160772077
carbon dioxide;5-cyclopropyl-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-(2-methylcyclopropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carbonyl azide
CID 160886011
acetic acid;2-fluoro-5-(2-oxo-3-phenylpropyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 160926152
5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluorobenzoyl chloride;bis(5-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride
CID 160931835

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride?
The IUPAC name of 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride (CID 160687227) is 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride.
What is the SMILES notation for 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride?
The canonical SMILES for 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride is Cl.Cl.Nc1cccc(-c2nncn2C(CF)CF)n1.O=C(Cc1ccc(F)c(C(=O)Cl)c1)c1ccccc1.O=C(Cc1ccc(F)c(C(=O)Nc2cccc(-c3nncn3C(CF)CF)n2)c1)c1ccccc1.O=C(Cc1ccc(F)c(C(=O)Nc2cccc(-c3nncn3C(CF)CF)n2)c1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride?
The InChIKey is ZTTCRJFFHYJYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H20F3N5O2.C15H10ClFO2.C10H11F2N5.C2HF3O2.2ClH/c2*26-13-18(14-27)33-15-29-32-24(33)21-7-4-8-23(30-21)31-25(35)19-11-16(9-10-20(19)28)12-22(34)17-5-2-1-3-6-17;16-15(19)12-8-10(6-7-13(12)17)9-14(18)11-4-2-1-3-5-11;11-4-7(5-12)17-6-14-16-10(17)8-2-1-3-9(13)15-8;3-2(4,5)1(6)7;;/h2*1-11,15,18H,12-14H2,(H,30,31,35);1-8H,9H2;1-3,6-7H,4-5H2,(H2,13,15);(H,6,7);2*1H.
What are the key properties of 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride?
6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride has a molecular weight of 1661.79 g/mol, XLogP of 15.78, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;bis(N-[6-[4-(1,3-difluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-fluoro-5-phenacylbenzamide);2-fluoro-5-phenacylbenzoyl chloride;2,2,2-trifluoroacetic acid;dihydrochloride is sourced from PubChem (CID 160687227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).