2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

C31H41ClFN7O4 — CID 163718746

IUPAC2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2c1CC(NC(=O)N(C)C1CCN(C)CC1)C=C2
InChIInChI=1S/C31H41ClFN7O4/c1-19(2)39(17-27(42)34-16-21-7-6-8-25(32)29(21)33)28(43)18-40-26-10-9-22(15-24(26)30(36-40)20(3)41)35-31(44)38(5)23-11-13-37(4)14-12-23/h6-10,19,22-23H,11-18H2,1-5H3,(H,34,42)(H,35,44)
InChIKeyKPQCYAMIKVAEOT-UHFFFAOYSA-N
MW630.17 g/mol
LogP3.11
Rot. Bonds10

About 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 163718746) has the molecular formula C31H41ClFN7O4 and a molecular weight of 630.17 g/mol. Its IUPAC name is 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
PubChem CID163718746
Molecular FormulaC31H41ClFN7O4
Molecular Weight630.17 g/mol
Exact Mass629.29
IUPAC Name2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2c1CC(NC(=O)N(C)C1CCN(C)CC1)C=C2
InChIInChI=1S/C31H41ClFN7O4/c1-19(2)39(17-27(42)34-16-21-7-6-8-25(32)29(21)33)28(43)18-40-26-10-9-22(15-24(26)30(36-40)20(3)41)35-31(44)38(5)23-11-13-37(4)14-12-23/h6-10,19,22-23H,11-18H2,1-5H3,(H,34,42)(H,35,44)
InChIKeyKPQCYAMIKVAEOT-UHFFFAOYSA-N
XLogP3.11
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.17
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 163718746) is 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2c1CC(NC(=O)N(C)C1CCN(C)CC1)C=C2.
What is the InChIKey of 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The InChIKey is KPQCYAMIKVAEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClFN7O4/c1-19(2)39(17-27(42)34-16-21-7-6-8-25(32)29(21)33)28(43)18-40-26-10-9-22(15-24(26)30(36-40)20(3)41)35-31(44)38(5)23-11-13-37(4)14-12-23/h6-10,19,22-23H,11-18H2,1-5H3,(H,34,42)(H,35,44).
What are the key properties of 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 630.17 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4,5-dihydroindazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 163718746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).