N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide) — IUPAC name, SMILES, InChIKey & properties

Name: N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide)

N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide) (PubChem CID 158139683) has the molecular formula C101H109F13N20O5 and a molecular weight of 1930.09 g/mol. Its IUPAC name is N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide).

Molecular Properties

Compound Name	N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide)
PubChem CID	158139683
Molecular Formula	C101H109F13N20O5
Molecular Weight	1930.09 g/mol
Exact Mass	1928.87
IUPAC Name	N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide)
SMILES	CC(C)(CC(=O)Nc1nc2cc(F)cc(C#N)c2n1C1(C)CCC1)C1CC1.CC1(n2c(NC(=O)CC3CC(F)(F)C3(C)F)nc3cc(F)cc(C#N)c32)CCC1.CC1(n2c(NC(=O)CC3CC(F)(F)C3(C)F)nc3cc(F)cc(C#N)c32)CCC1.[C-]#[N+]c1cc(F)c2nc(NC(=O)C(C)C3(C)CC3)n(C3(C)CCC3)c2c1F.[C-]#[N+]c1cc(F)c2nc(NC(=O)C(C)C3(C)CC3)n(C3(C)CCC3)c2c1F
InChI	InChI=1S/C21H25FN4O.2C20H20F4N4O.2C20H22F2N4O/c1-20(2,14-5-6-14)11-17(27)25-19-24-16-10-15(22)9-13(12-23)18(16)26(19)21(3)7-4-8-21;21-18(4-3-5-18)28-16-11(10-25)6-13(21)8-14(16)26-17(28)27-15(29)7-12-9-20(23,24)19(12,2)22;21-11(19(2)8-9-19)17(27)25-18-24-15-12(21)10-13(23-4)14(22)16(15)26(18)20(3)6-5-7-20/h9-10,14H,4-8,11H2,1-3H3,(H,24,25,27);26,8,12H,3-5,7,9H2,1-2H3,(H,26,27,29);210-11H,5-9H2,1-3H3,(H,24,25,27)
InChIKey	FTUAXQPNBRGYPY-UHFFFAOYSA-N
XLogP	24.31
TPSA	314.69 Å²
H-Bond Donors	5
H-Bond Acceptors	18
Rotatable Bonds	21
Heavy Atoms	139
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.09
LogP ≤ 5	24.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide)?

The IUPAC name of N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide) (CID 158139683) is N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide).

What is the SMILES notation for N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide)?

The canonical SMILES for N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide) is CC(C)(CC(=O)Nc1nc2cc(F)cc(C#N)c2n1C1(C)CCC1)C1CC1.CC1(n2c(NC(=O)CC3CC(F)(F)C3(C)F)nc3cc(F)cc(C#N)c32)CCC1.CC1(n2c(NC(=O)CC3CC(F)(F)C3(C)F)nc3cc(F)cc(C#N)c32)CCC1.[C-]#[N+]c1cc(F)c2nc(NC(=O)C(C)C3(C)CC3)n(C3(C)CCC3)c2c1F.[C-]#[N+]c1cc(F)c2nc(NC(=O)C(C)C3(C)CC3)n(C3(C)CCC3)c2c1F.

What is the InChIKey of N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide)?

The InChIKey is FTUAXQPNBRGYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O.2C20H20F4N4O.2C20H22F2N4O/c1-20(2,14-5-6-14)11-17(27)25-19-24-16-10-15(22)9-13(12-23)18(16)26(19)21(3)7-4-8-21;2*1-18(4-3-5-18)28-16-11(10-25)6-13(21)8-14(16)26-17(28)27-15(29)7-12-9-20(23,24)19(12,2)22;2*1-11(19(2)8-9-19)17(27)25-18-24-15-12(21)10-13(23-4)14(22)16(15)26(18)20(3)6-5-7-20/h9-10,14H,4-8,11H2,1-3H3,(H,24,25,27);2*6,8,12H,3-5,7,9H2,1-2H3,(H,26,27,29);2*10-11H,5-9H2,1-3H3,(H,24,25,27).

What are the key properties of N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide)?

Where does this data come from?

All data for N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide;bis(N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,3,3-trifluoro-2-methylcyclobutyl)acetamide);bis(N-[4,7-difluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)propanamide) is sourced from PubChem (CID 158139683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).