N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine

C36H38F2N6 — CID 135295487

IUPACN-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine
SMILESCCC1CCNC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(CNCC6(CC)CC6)[nH]5)ccc3-4)cc2[nH]1
InChIInChI=1S/C36H38F2N6/c1-3-21-11-14-40-33(21)34-43-29-10-7-23(17-30(29)44-34)22-5-8-25-26-9-6-24(16-28(26)36(37,38)27(25)15-22)31-18-41-32(42-31)19-39-20-35(4-2)12-13-35/h5-10,15-18,21,33,39-40H,3-4,11-14,19-20H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyHMKBJMCVAIDXEE-UHFFFAOYSA-N
MW592.74 g/mol
LogP8.08
Rot. Bonds9

About N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine

N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine (PubChem CID 135295487) has the molecular formula C36H38F2N6 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine.

Molecular Properties

Compound NameN-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine
PubChem CID135295487
Molecular FormulaC36H38F2N6
Molecular Weight592.74 g/mol
Exact Mass592.31
IUPAC NameN-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine
SMILESCCC1CCNC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(CNCC6(CC)CC6)[nH]5)ccc3-4)cc2[nH]1
InChIInChI=1S/C36H38F2N6/c1-3-21-11-14-40-33(21)34-43-29-10-7-23(17-30(29)44-34)22-5-8-25-26-9-6-24(16-28(26)36(37,38)27(25)15-22)31-18-41-32(42-31)19-39-20-35(4-2)12-13-35/h5-10,15-18,21,33,39-40H,3-4,11-14,19-20H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyHMKBJMCVAIDXEE-UHFFFAOYSA-N
XLogP8.08
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine?
The IUPAC name of N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine (CID 135295487) is N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine.
What is the SMILES notation for N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine?
The canonical SMILES for N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine is CCC1CCNC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(CNCC6(CC)CC6)[nH]5)ccc3-4)cc2[nH]1.
What is the InChIKey of N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine?
The InChIKey is HMKBJMCVAIDXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6/c1-3-21-11-14-40-33(21)34-43-29-10-7-23(17-30(29)44-34)22-5-8-25-26-9-6-24(16-28(26)36(37,38)27(25)15-22)31-18-41-32(42-31)19-39-20-35(4-2)12-13-35/h5-10,15-18,21,33,39-40H,3-4,11-14,19-20H2,1-2H3,(H,41,42)(H,43,44).
What are the key properties of N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine?
N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine has a molecular weight of 592.74 g/mol, XLogP of 8.08, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylcyclopropyl)methyl]-1-[5-[7-[2-(3-ethylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]methanamine is sourced from PubChem (CID 135295487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).