1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide

C26H30ClFN6O3 — CID 130299846

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCN1CCC(CC1)CN(CC(=O)NCC2=C(C(=CC=C2)Cl)F)C(=O)CN3C4=CC=CC=C4C(=N3)C(=O)N
InChIInChI=1S/C26H30ClFN6O3/c1-32-11-9-17(10-12-32)14-33(15-22(35)30-13-18-5-4-7-20(27)24(18)28)23(36)16-34-21-8-3-2-6-19(21)25(31-34)26(29)37/h2-8,17H,9-16H2,1H3,(H2,29,37)(H,30,35)
InChIKeyPCCZIDVXXHNOTB-UHFFFAOYSA-N
MW529.00 g/mol
LogP2.80
Rot. Bonds9

About 1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299846) has the molecular formula C26H30ClFN6O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299846
Molecular FormulaC26H30ClFN6O3
Molecular Weight529.00 g/mol
Exact Mass528.21
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCN1CCC(CC1)CN(CC(=O)NCC2=C(C(=CC=C2)Cl)F)C(=O)CN3C4=CC=CC=C4C(=N3)C(=O)N
InChIInChI=1S/C26H30ClFN6O3/c1-32-11-9-17(10-12-32)14-33(15-22(35)30-13-18-5-4-7-20(27)24(18)28)23(36)16-34-21-8-3-2-6-19(21)25(31-34)26(29)37/h2-8,17H,9-16H2,1H3,(H2,29,37)(H,30,35)
InChIKeyPCCZIDVXXHNOTB-UHFFFAOYSA-N
XLogP2.80
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity813

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299846) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide is CN1CCC(CC1)CN(CC(=O)NCC2=C(C(=CC=C2)Cl)F)C(=O)CN3C4=CC=CC=C4C(=N3)C(=O)N.
What is the InChIKey of 1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is PCCZIDVXXHNOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O3/c1-32-11-9-17(10-12-32)14-33(15-22(35)30-13-18-5-4-7-20(27)24(18)28)23(36)16-34-21-8-3-2-6-19(21)25(31-34)26(29)37/h2-8,17H,9-16H2,1H3,(H2,29,37)(H,30,35).
What are the key properties of 1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 529.00 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1-methylpiperidin-4-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).