1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C31H43N7O2 — CID 167175978

IUPAC1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCN(C)C(CCCN1CCCC1)C(=O)N1CC(Cc2cccnc2)CC1C(=O)NCc1ccc2c(cnn2C)c1
InChIInChI=1S/C31H43N7O2/c1-35(2)28(9-7-15-37-13-4-5-14-37)31(40)38-22-25(16-23-8-6-12-32-19-23)18-29(38)30(39)33-20-24-10-11-27-26(17-24)21-34-36(27)3/h6,8,10-12,17,19,21,25,28-29H,4-5,7,9,13-16,18,20,22H2,1-3H3,(H,33,39)
InChIKeyBKZFFCFKYQIUHO-UHFFFAOYSA-N
MW545.73 g/mol
LogP2.85
Rot. Bonds11

About 1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 167175978) has the molecular formula C31H43N7O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID167175978
Molecular FormulaC31H43N7O2
Molecular Weight545.73 g/mol
Exact Mass545.35
IUPAC Name1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCN(C)C(CCCN1CCCC1)C(=O)N1CC(Cc2cccnc2)CC1C(=O)NCc1ccc2c(cnn2C)c1
InChIInChI=1S/C31H43N7O2/c1-35(2)28(9-7-15-37-13-4-5-14-37)31(40)38-22-25(16-23-8-6-12-32-19-23)18-29(38)30(39)33-20-24-10-11-27-26(17-24)21-34-36(27)3/h6,8,10-12,17,19,21,25,28-29H,4-5,7,9,13-16,18,20,22H2,1-3H3,(H,33,39)
InChIKeyBKZFFCFKYQIUHO-UHFFFAOYSA-N
XLogP2.85
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 165163614
(2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid
CID 174223659
1-hydroxy-N-[(1-methylindazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 166139569
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 139553291
(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 139554208
4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163331
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 139553928
1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163386
(3R)-1-[1-(4-methylpentyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95455862
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 165163428
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 139553289
1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614235

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 167175978) is 1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is CN(C)C(CCCN1CCCC1)C(=O)N1CC(Cc2cccnc2)CC1C(=O)NCc1ccc2c(cnn2C)c1.
What is the InChIKey of 1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is BKZFFCFKYQIUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O2/c1-35(2)28(9-7-15-37-13-4-5-14-37)31(40)38-22-25(16-23-8-6-12-32-19-23)18-29(38)30(39)33-20-24-10-11-27-26(17-24)21-34-36(27)3/h6,8,10-12,17,19,21,25,28-29H,4-5,7,9,13-16,18,20,22H2,1-3H3,(H,33,39).
What are the key properties of 1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167175978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).