4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile

C23H20ClFN6O — CID 118626688

IUPAC4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(C(=O)N3CC[C@H](N)C3)c(Cl)n2-c2ccc(C3CC3)nc2)cc1F
InChIInChI=1S/C23H20ClFN6O/c24-21-20(23(32)30-8-7-16(27)12-30)29-22(14-3-4-15(10-26)18(25)9-14)31(21)17-5-6-19(28-11-17)13-1-2-13/h3-6,9,11,13,16H,1-2,7-8,12,27H2/t16-/m0/s1
InChIKeyVWBNAPMSBRQKMC-INIZCTEOSA-N
MW450.91 g/mol
LogP3.65
Rot. Bonds4

About 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 118626688) has the molecular formula C23H20ClFN6O and a molecular weight of 450.91 g/mol. Its IUPAC name is 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID118626688
Molecular FormulaC23H20ClFN6O
Molecular Weight450.91 g/mol
Exact Mass450.14
IUPAC Name4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(C(=O)N3CC[C@H](N)C3)c(Cl)n2-c2ccc(C3CC3)nc2)cc1F
InChIInChI=1S/C23H20ClFN6O/c24-21-20(23(32)30-8-7-16(27)12-30)29-22(14-3-4-15(10-26)18(25)9-14)31(21)17-5-6-19(28-11-17)13-1-2-13/h3-6,9,11,13,16H,1-2,7-8,12,27H2/t16-/m0/s1
InChIKeyVWBNAPMSBRQKMC-INIZCTEOSA-N
XLogP3.65
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile (CID 118626688) is 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc(C(=O)N3CC[C@H](N)C3)c(Cl)n2-c2ccc(C3CC3)nc2)cc1F.
What is the InChIKey of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is VWBNAPMSBRQKMC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClFN6O/c24-21-20(23(32)30-8-7-16(27)12-30)29-22(14-3-4-15(10-26)18(25)9-14)31(21)17-5-6-19(28-11-17)13-1-2-13/h3-6,9,11,13,16H,1-2,7-8,12,27H2/t16-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 450.91 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(6-cyclopropyl-3-pyridinyl)imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118626688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).