1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide

C23H25ClFN5O3 — CID 130300114

IUPAC1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C23H25ClFN5O3/c1-23(2,3)29(12-18(31)27-11-14-7-6-9-16(24)20(14)25)19(32)13-30-17-10-5-4-8-15(17)21(28-30)22(26)33/h4-10H,11-13H2,1-3H3,(H2,26,33)(H,27,31)
InChIKeyPCRMCHSDFBNDLX-UHFFFAOYSA-N
MW473.94 g/mol
LogP2.87
Rot. Bonds7

About 1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130300114) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is 1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130300114
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C23H25ClFN5O3/c1-23(2,3)29(12-18(31)27-11-14-7-6-9-16(24)20(14)25)19(32)13-30-17-10-5-4-8-15(17)21(28-30)22(26)33/h4-10H,11-13H2,1-3H3,(H2,26,33)(H,27,31)
InChIKeyPCRMCHSDFBNDLX-UHFFFAOYSA-N
XLogP2.87
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130300114) is 1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide is CC(C)(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is PCRMCHSDFBNDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-23(2,3)29(12-18(31)27-11-14-7-6-9-16(24)20(14)25)19(32)13-30-17-10-5-4-8-15(17)21(28-30)22(26)33/h4-10H,11-13H2,1-3H3,(H2,26,33)(H,27,31).
What are the key properties of 1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[tert-butyl-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130300114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).