6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine

C21H25FN4O — CID 72947375

IUPAC6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine
SMILESCC(C)c1ccc(CO[C@H]2CNC[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1
InChIInChI=1S/C21H25FN4O/c1-13(2)15-5-3-14(4-6-15)12-27-20-11-23-10-19(20)26-21-24-17-8-7-16(22)9-18(17)25-21/h3-9,13,19-20,23H,10-12H2,1-2H3,(H2,24,25,26)/t19-,20-/m0/s1
InChIKeyMMIOYSOVUZIZEB-PMACEKPBSA-N
MW368.46 g/mol
LogP3.79
Rot. Bonds6

About 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine

6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine (PubChem CID 72947375) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine
PubChem CID72947375
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine
SMILESCC(C)c1ccc(CO[C@H]2CNC[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1
InChIInChI=1S/C21H25FN4O/c1-13(2)15-5-3-14(4-6-15)12-27-20-11-23-10-19(20)26-21-24-17-8-7-16(22)9-18(17)25-21/h3-9,13,19-20,23H,10-12H2,1-2H3,(H2,24,25,26)/t19-,20-/m0/s1
InChIKeyMMIOYSOVUZIZEB-PMACEKPBSA-N
XLogP3.79
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine (CID 72947375) is 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine is CC(C)c1ccc(CO[C@H]2CNC[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1.
What is the InChIKey of 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine?
The InChIKey is MMIOYSOVUZIZEB-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-13(2)15-5-3-14(4-6-15)12-27-20-11-23-10-19(20)26-21-24-17-8-7-16(22)9-18(17)25-21/h3-9,13,19-20,23H,10-12H2,1-2H3,(H2,24,25,26)/t19-,20-/m0/s1.
What are the key properties of 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine?
6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine has a molecular weight of 368.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3S,4S)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 72947375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).