3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine

C58H64Cl2F6N10O9 — CID 160527022

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12.FC1(F)CCCNC1
InChIInChI=1S/C29H31ClF3N5O4.C24H24ClFN4O5.C5H9F2N/c1-17(2)37(14-24(40)34-13-20-6-4-7-22(30)26(20)31)25(41)15-38-23-9-8-19(12-21(23)27(35-38)18(3)39)28(42)36-11-5-10-29(32,33)16-36;1-13(2)29(11-20(32)27-10-16-5-4-6-18(25)22(16)26)21(33)12-30-19-8-7-15(24(34)35)9-17(19)23(28-30)14(3)31;6-5(7)2-1-3-8-4-5/h4,6-9,12,17H,5,10-11,13-16H2,1-3H3,(H,34,40);4-9,13H,10-12H2,1-3H3,(H,27,32)(H,34,35);8H,1-4H2
InChIKeyQVASCCCPDXAEHN-UHFFFAOYSA-N
MW1230.10 g/mol
LogP8.74
Rot. Bonds18

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine (PubChem CID 160527022) has the molecular formula C58H64Cl2F6N10O9 and a molecular weight of 1230.10 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine
PubChem CID160527022
Molecular FormulaC58H64Cl2F6N10O9
Molecular Weight1230.10 g/mol
Exact Mass1228.41
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12.FC1(F)CCCNC1
InChIInChI=1S/C29H31ClF3N5O4.C24H24ClFN4O5.C5H9F2N/c1-17(2)37(14-24(40)34-13-20-6-4-7-22(30)26(20)31)25(41)15-38-23-9-8-19(12-21(23)27(35-38)18(3)39)28(42)36-11-5-10-29(32,33)16-36;1-13(2)29(11-20(32)27-10-16-5-4-6-18(25)22(16)26)21(33)12-30-19-8-7-15(24(34)35)9-17(19)23(28-30)14(3)31;6-5(7)2-1-3-8-4-5/h4,6-9,12,17H,5,10-11,13-16H2,1-3H3,(H,34,40);4-9,13H,10-12H2,1-3H3,(H,27,32)(H,34,35);8H,1-4H2
InChIKeyQVASCCCPDXAEHN-UHFFFAOYSA-N
XLogP8.74
TPSA238.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.10
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine with MolForge

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Related Compounds

3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299522
Methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130299998
Methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130300183
3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
CID 71009360
Methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130299755
3-Acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299888
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130300065
3-Acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate
CID 156022988
3-Acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299703
3-Acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299800
methyl 3-acetyl-1-(2-((2-((3-chloro-2-fluorobenzyl)amino)-2-oxoethyl)(cyclopropyl)amino)-2-oxoethyl)-1H-indazole-5-carboxylate
CID 130299789
3-Carbamoyl-1-(2-((2S,4R)-2-((2'-chloro-2-fluoro-[1,1'-biphenyl]-3-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indazole-5-carboxylic acid
CID 118322411

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine (CID 160527022) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12.FC1(F)CCCNC1.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine?
The InChIKey is QVASCCCPDXAEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N5O4.C24H24ClFN4O5.C5H9F2N/c1-17(2)37(14-24(40)34-13-20-6-4-7-22(30)26(20)31)25(41)15-38-23-9-8-19(12-21(23)27(35-38)18(3)39)28(42)36-11-5-10-29(32,33)16-36;1-13(2)29(11-20(32)27-10-16-5-4-6-18(25)22(16)26)21(33)12-30-19-8-7-15(24(34)35)9-17(19)23(28-30)14(3)31;6-5(7)2-1-3-8-4-5/h4,6-9,12,17H,5,10-11,13-16H2,1-3H3,(H,34,40);4-9,13H,10-12H2,1-3H3,(H,27,32)(H,34,35);8H,1-4H2.
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine has a molecular weight of 1230.10 g/mol, XLogP of 8.74, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;3,3-difluoropiperidine is sourced from PubChem (CID 160527022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).