3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile

C24H21FN6 — CID 139392804

IUPAC3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
SMILESCc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIInChI=1S/C24H21FN6/c1-14-3-2-4-21-22(14)30-24(29-21)20-12-28-11-19(23(20)31-6-5-18(27)13-31)16-7-15(10-26)8-17(25)9-16/h2-4,7-9,11-12,18H,5-6,13,27H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyUTCVPVMMHVQGPZ-SFHVURJKSA-N
MW412.47 g/mol
LogP4.15
Rot. Bonds3

About 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile

3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile (PubChem CID 139392804) has the molecular formula C24H21FN6 and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
PubChem CID139392804
Molecular FormulaC24H21FN6
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Name3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
SMILESCc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIInChI=1S/C24H21FN6/c1-14-3-2-4-21-22(14)30-24(29-21)20-12-28-11-19(23(20)31-6-5-18(27)13-31)16-7-15(10-26)8-17(25)9-16/h2-4,7-9,11-12,18H,5-6,13,27H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyUTCVPVMMHVQGPZ-SFHVURJKSA-N
XLogP4.15
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile (CID 139392804) is 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile is Cc1cccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12.
What is the InChIKey of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The InChIKey is UTCVPVMMHVQGPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21FN6/c1-14-3-2-4-21-22(14)30-24(29-21)20-12-28-11-19(23(20)31-6-5-18(27)13-31)16-7-15(10-26)8-17(25)9-16/h2-4,7-9,11-12,18H,5-6,13,27H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile has a molecular weight of 412.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile is sourced from PubChem (CID 139392804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).