[2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium

C26H29N6O+ — CID 145005484

IUPAC[2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
SMILESC[C@@H]1CC(CNc2ccc(-c3cn[nH]c3)cc2C=[NH2+])CN1C(=O)CCc1cccc(C#N)c1
InChIInChI=1S/C26H28N6O/c1-18-9-21(17-32(18)26(33)8-5-19-3-2-4-20(10-19)12-27)14-29-25-7-6-22(11-23(25)13-28)24-15-30-31-16-24/h2-4,6-7,10-11,13,15-16,18,21,28-29H,5,8-9,14,17H2,1H3,(H,30,31)/p+1/t18-,21?/m1/s1
InChIKeyMRZZBNLTRLFGSK-ITUIMRKVSA-O
MW441.56 g/mol
LogP2.41
Rot. Bonds8

About [2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium

[2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium (PubChem CID 145005484) has the molecular formula C26H29N6O+ and a molecular weight of 441.56 g/mol. Its IUPAC name is [2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium.

Molecular Properties

Compound Name[2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
PubChem CID145005484
Molecular FormulaC26H29N6O+
Molecular Weight441.56 g/mol
Exact Mass441.24
IUPAC Name[2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
SMILESC[C@@H]1CC(CNc2ccc(-c3cn[nH]c3)cc2C=[NH2+])CN1C(=O)CCc1cccc(C#N)c1
InChIInChI=1S/C26H28N6O/c1-18-9-21(17-32(18)26(33)8-5-19-3-2-4-20(10-19)12-27)14-29-25-7-6-22(11-23(25)13-28)24-15-30-31-16-24/h2-4,6-7,10-11,13,15-16,18,21,28-29H,5,8-9,14,17H2,1H3,(H,30,31)/p+1/t18-,21?/m1/s1
InChIKeyMRZZBNLTRLFGSK-ITUIMRKVSA-O
XLogP2.41
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005467
3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
CID 145005451
[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005498
3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
CID 154402536
[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 145005401
3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 130295579
1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354805
1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354823
3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 118685768
3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118685294
1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118676722
3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 118678062

Frequently Asked Questions

What is the IUPAC name of [2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
The IUPAC name of [2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium (CID 145005484) is [2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium.
What is the SMILES notation for [2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
The canonical SMILES for [2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium is C[C@@H]1CC(CNc2ccc(-c3cn[nH]c3)cc2C=[NH2+])CN1C(=O)CCc1cccc(C#N)c1.
What is the InChIKey of [2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
The InChIKey is MRZZBNLTRLFGSK-ITUIMRKVSA-O. The full InChI is InChI=1S/C26H28N6O/c1-18-9-21(17-32(18)26(33)8-5-19-3-2-4-20(10-19)12-27)14-29-25-7-6-22(11-23(25)13-28)24-15-30-31-16-24/h2-4,6-7,10-11,13,15-16,18,21,28-29H,5,8-9,14,17H2,1H3,(H,30,31)/p+1/t18-,21?/m1/s1.
What are the key properties of [2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
[2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium has a molecular weight of 441.56 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium is sourced from PubChem (CID 145005484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).