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

C27H29ClF3N5O3 — CID 130299648

IUPACN-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(F)(F)C2)c2ccccc12
InChIInChI=1S/C27H29ClF3N5O3/c1-26(2,3)33-25(39)24-18-8-4-5-10-20(18)36(34-24)15-22(38)35(17-11-27(30,31)12-17)14-21(37)32-13-16-7-6-9-19(28)23(16)29/h4-10,17H,11-15H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyVCRXTKHMOFSDGM-UHFFFAOYSA-N
MW564.01 g/mol
LogP4.30
Rot. Bonds8

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

N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299648) has the molecular formula C27H29ClF3N5O3 and a molecular weight of 564.01 g/mol. Its IUPAC name is N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299648
Molecular FormulaC27H29ClF3N5O3
Molecular Weight564.01 g/mol
Exact Mass563.19
IUPAC NameN-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(F)(F)C2)c2ccccc12
InChIInChI=1S/C27H29ClF3N5O3/c1-26(2,3)33-25(39)24-18-8-4-5-10-20(18)36(34-24)15-22(38)35(17-11-27(30,31)12-17)14-21(37)32-13-16-7-6-9-19(28)23(16)29/h4-10,17H,11-15H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyVCRXTKHMOFSDGM-UHFFFAOYSA-N
XLogP4.30
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299648) is N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide is CC(C)(C)NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(F)(F)C2)c2ccccc12.
What is the InChIKey of N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is VCRXTKHMOFSDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N5O3/c1-26(2,3)33-25(39)24-18-8-4-5-10-20(18)36(34-24)15-22(38)35(17-11-27(30,31)12-17)14-21(37)32-13-16-7-6-9-19(28)23(16)29/h4-10,17H,11-15H2,1-3H3,(H,32,37)(H,33,39).
What are the key properties of N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 564.01 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).