N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide

C21H17ClF4N4O2 — CID 56666387

IUPACN-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIInChI=1S/C21H17ClF4N4O2/c1-11(27-18(31)20(8-9-20)28-19(32)21(24,25)26)13-7-6-12(10-15(13)23)30-16-5-3-2-4-14(16)17(22)29-30/h2-7,10-11H,8-9H2,1H3,(H,27,31)(H,28,32)/t11-/m1/s1
InChIKeyNKPCWYCHYGPAOO-LLVKDONJSA-N
MW468.84 g/mol
LogP4.21
Rot. Bonds5

About N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide

N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide (PubChem CID 56666387) has the molecular formula C21H17ClF4N4O2 and a molecular weight of 468.84 g/mol. Its IUPAC name is N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
PubChem CID56666387
Molecular FormulaC21H17ClF4N4O2
Molecular Weight468.84 g/mol
Exact Mass468.10
IUPAC NameN-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIInChI=1S/C21H17ClF4N4O2/c1-11(27-18(31)20(8-9-20)28-19(32)21(24,25)26)13-7-6-12(10-15(13)23)30-16-5-3-2-4-14(16)17(22)29-30/h2-7,10-11H,8-9H2,1H3,(H,27,31)(H,28,32)/t11-/m1/s1
InChIKeyNKPCWYCHYGPAOO-LLVKDONJSA-N
XLogP4.21
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-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-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide (CID 56666387) is N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide is C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F.
What is the InChIKey of N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The InChIKey is NKPCWYCHYGPAOO-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2/c1-11(27-18(31)20(8-9-20)28-19(32)21(24,25)26)13-7-6-12(10-15(13)23)30-16-5-3-2-4-14(16)17(22)29-30/h2-7,10-11H,8-9H2,1H3,(H,27,31)(H,28,32)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide has a molecular weight of 468.84 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(3-chloroindazol-1-yl)-2-fluorophenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide is sourced from PubChem (CID 56666387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).