5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile

C24H22FN7 — CID 139392634

IUPAC5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESCc1cncc2[nH]c(-c3cncc(-c4ccc(F)c(C#N)c4)c3N3CC[C@](C)(N)C3)nc12
InChIInChI=1S/C24H22FN7/c1-14-9-28-12-20-21(14)31-23(30-20)18-11-29-10-17(15-3-4-19(25)16(7-15)8-26)22(18)32-6-5-24(2,27)13-32/h3-4,7,9-12H,5-6,13,27H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyGNAFRGZFLKJJHE-DEOSSOPVSA-N
MW427.49 g/mol
LogP3.93
Rot. Bonds3

About 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile

5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 139392634) has the molecular formula C24H22FN7 and a molecular weight of 427.49 g/mol. Its IUPAC name is 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID139392634
Molecular FormulaC24H22FN7
Molecular Weight427.49 g/mol
Exact Mass427.19
IUPAC Name5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESCc1cncc2[nH]c(-c3cncc(-c4ccc(F)c(C#N)c4)c3N3CC[C@](C)(N)C3)nc12
InChIInChI=1S/C24H22FN7/c1-14-9-28-12-20-21(14)31-23(30-20)18-11-29-10-17(15-3-4-19(25)16(7-15)8-26)22(18)32-6-5-24(2,27)13-32/h3-4,7,9-12H,5-6,13,27H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyGNAFRGZFLKJJHE-DEOSSOPVSA-N
XLogP3.93
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile (CID 139392634) is 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile is Cc1cncc2[nH]c(-c3cncc(-c4ccc(F)c(C#N)c4)c3N3CC[C@](C)(N)C3)nc12.
What is the InChIKey of 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is GNAFRGZFLKJJHE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22FN7/c1-14-9-28-12-20-21(14)31-23(30-20)18-11-29-10-17(15-3-4-19(25)16(7-15)8-26)22(18)32-6-5-24(2,27)13-32/h3-4,7,9-12H,5-6,13,27H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile?
5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 427.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139392634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).