2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline

C44H45F3N10O8 — CID 159337255

IUPAC2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline
SMILESCc1cccc(N)c1.NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(OC(F)(F)F)c2)C2CC2)c2ccccc12.NC(=O)c1nn(CC(=O)N(CC(=O)O)C2CC2)c2ccccc12
InChIInChI=1S/C22H20F3N5O4.C15H16N4O4.C7H9N/c23-22(24,25)34-15-5-3-4-13(10-15)27-18(31)11-29(14-8-9-14)19(32)12-30-17-7-2-1-6-16(17)20(28-30)21(26)33;16-15(23)14-10-3-1-2-4-11(10)19(17-14)7-12(20)18(8-13(21)22)9-5-6-9;1-6-3-2-4-7(8)5-6/h1-7,10,14H,8-9,11-12H2,(H2,26,33)(H,27,31);1-4,9H,5-8H2,(H2,16,23)(H,21,22);2-5H,8H2,1H3
InChIKeyLFRSVTYNIJKAEY-UHFFFAOYSA-N
MW898.90 g/mol
LogP4.45
Rot. Bonds14

About 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline

2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline (PubChem CID 159337255) has the molecular formula C44H45F3N10O8 and a molecular weight of 898.90 g/mol. Its IUPAC name is 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline.

Molecular Properties

Compound Name2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline
PubChem CID159337255
Molecular FormulaC44H45F3N10O8
Molecular Weight898.90 g/mol
Exact Mass898.34
IUPAC Name2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline
SMILESCc1cccc(N)c1.NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(OC(F)(F)F)c2)C2CC2)c2ccccc12.NC(=O)c1nn(CC(=O)N(CC(=O)O)C2CC2)c2ccccc12
InChIInChI=1S/C22H20F3N5O4.C15H16N4O4.C7H9N/c23-22(24,25)34-15-5-3-4-13(10-15)27-18(31)11-29(14-8-9-14)19(32)12-30-17-7-2-1-6-16(17)20(28-30)21(26)33;16-15(23)14-10-3-1-2-4-11(10)19(17-14)7-12(20)18(8-13(21)22)9-5-6-9;1-6-3-2-4-7(8)5-6/h1-7,10,14H,8-9,11-12H2,(H2,26,33)(H,27,31);1-4,9H,5-8H2,(H2,16,23)(H,21,22);2-5H,8H2,1H3
InChIKeyLFRSVTYNIJKAEY-UHFFFAOYSA-N
XLogP4.45
TPSA264.09 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.90
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline with MolForge

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Related Compounds

1-{2-[(1R,3S,5S)-3-(2-Fluoro-3-trifluoromethoxy-phenylcarbamoyl)-5-hydroxymethyl-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indazole-3-carboxylic acid amide
CID 68283728
1-{2-[(1R,3S,5R)-3-(2-Fluoro-3-trifluoromethoxy-phenylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indazole-3-carboxylic acid amide
CID 68283829
3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
CID 71009499
1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009660
methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate
CID 71009684
1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009701
1-[2-[(1R,3S,5R)-3-[[3-(difluoromethoxy)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009707
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71042477
5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 118322389
5-[(3,3-difluoropiperidine-1-carbonyl)amino]-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 118322467
1-[2-[Cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299566
1-[2-[Cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299508

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline?
The IUPAC name of 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline (CID 159337255) is 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline.
What is the SMILES notation for 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline?
The canonical SMILES for 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline is Cc1cccc(N)c1.NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(OC(F)(F)F)c2)C2CC2)c2ccccc12.NC(=O)c1nn(CC(=O)N(CC(=O)O)C2CC2)c2ccccc12.
What is the InChIKey of 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline?
The InChIKey is LFRSVTYNIJKAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4.C15H16N4O4.C7H9N/c23-22(24,25)34-15-5-3-4-13(10-15)27-18(31)11-29(14-8-9-14)19(32)12-30-17-7-2-1-6-16(17)20(28-30)21(26)33;16-15(23)14-10-3-1-2-4-11(10)19(17-14)7-12(20)18(8-13(21)22)9-5-6-9;1-6-3-2-4-7(8)5-6/h1-7,10,14H,8-9,11-12H2,(H2,26,33)(H,27,31);1-4,9H,5-8H2,(H2,16,23)(H,21,22);2-5H,8H2,1H3.
What are the key properties of 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline?
2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline has a molecular weight of 898.90 g/mol, XLogP of 4.45, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-cyclopropylamino]acetic acid;1-[2-[cyclopropyl-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-methylaniline is sourced from PubChem (CID 159337255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).