trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide

C22H22FN5O — CID 135378321

IUPACtrans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
SMILESCCn1c([C@H]2C[C@@H]2C(=O)N[C@H](C)c2nc3ccc(F)cc3[nH]2)nc2ccccc21
InChIInChI=1S/C22H22FN5O/c1-3-28-19-7-5-4-6-17(19)27-21(28)14-11-15(14)22(29)24-12(2)20-25-16-9-8-13(23)10-18(16)26-20/h4-10,12,14-15H,3,11H2,1-2H3,(H,24,29)(H,25,26)/t12-,14+,15+/m1/s1
InChIKeyDIDMHTZQVAOKDM-SNPRPXQTSA-N
MW391.45 g/mol
LogP4.05
Rot. Bonds5

About trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 135378321) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID135378321
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Nametrans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
SMILESCCn1c([C@H]2C[C@@H]2C(=O)N[C@H](C)c2nc3ccc(F)cc3[nH]2)nc2ccccc21
InChIInChI=1S/C22H22FN5O/c1-3-28-19-7-5-4-6-17(19)27-21(28)14-11-15(14)22(29)24-12(2)20-25-16-9-8-13(23)10-18(16)26-20/h4-10,12,14-15H,3,11H2,1-2H3,(H,24,29)(H,25,26)/t12-,14+,15+/m1/s1
InChIKeyDIDMHTZQVAOKDM-SNPRPXQTSA-N
XLogP4.05
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]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 trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide (CID 135378321) is trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide is CCn1c([C@H]2C[C@@H]2C(=O)N[C@H](C)c2nc3ccc(F)cc3[nH]2)nc2ccccc21.
What is the InChIKey of trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is DIDMHTZQVAOKDM-SNPRPXQTSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-3-28-19-7-5-4-6-17(19)27-21(28)14-11-15(14)22(29)24-12(2)20-25-16-9-8-13(23)10-18(16)26-20/h4-10,12,14-15H,3,11H2,1-2H3,(H,24,29)(H,25,26)/t12-,14+,15+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1-ethylbenzimidazol-2-yl)-N-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135378321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).