4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

C27H30N4O — CID 71220544

IUPAC4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESN[C@@H](c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1CC1CCc2ccccc21
InChIInChI=1S/C27H30N4O/c28-26(20-8-10-21(11-9-20)27(32)30-23-13-15-29-16-14-23)25-6-3-17-31(25)18-22-12-7-19-4-1-2-5-24(19)22/h1-2,4-5,8-11,13-16,22,25-26H,3,6-7,12,17-18,28H2,(H,29,30,32)/t22?,25?,26-/m0/s1
InChIKeyNMFGCURTMLQRMP-BOPKNSRXSA-N
MW426.56 g/mol
LogP4.53
Rot. Bonds6

About 4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (PubChem CID 71220544) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
PubChem CID71220544
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESN[C@@H](c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1CC1CCc2ccccc21
InChIInChI=1S/C27H30N4O/c28-26(20-8-10-21(11-9-20)27(32)30-23-13-15-29-16-14-23)25-6-3-17-31(25)18-22-12-7-19-4-1-2-5-24(19)22/h1-2,4-5,8-11,13-16,22,25-26H,3,6-7,12,17-18,28H2,(H,29,30,32)/t22?,25?,26-/m0/s1
InChIKeyNMFGCURTMLQRMP-BOPKNSRXSA-N
XLogP4.53
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67536728
4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537341
4-[amino-[1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537013
4-[amino-[1-[2-(2,3-difluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537184
4-[amino-[1-(2-ethyl-2-phenylbutanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67535709
4-[amino-[1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67538294
4-[amino(cyclopropyl)methyl]-N-pyridin-4-ylbenzamide
CID 11149812
N-[(2R)-2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 71220625
(1S)-N-[(2R)-2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide;(1S)-N-[(2S)-2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide;(1R)-N-[(2R)-2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide;(1R)-N-[(2S)-2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 162111349
4-[amino-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 59419418
4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537559
4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67538695

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (CID 71220544) is 4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is N[C@@H](c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1CC1CCc2ccccc21.
What is the InChIKey of 4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The InChIKey is NMFGCURTMLQRMP-BOPKNSRXSA-N. The full InChI is InChI=1S/C27H30N4O/c28-26(20-8-10-21(11-9-20)27(32)30-23-13-15-29-16-14-23)25-6-3-17-31(25)18-22-12-7-19-4-1-2-5-24(19)22/h1-2,4-5,8-11,13-16,22,25-26H,3,6-7,12,17-18,28H2,(H,29,30,32)/t22?,25?,26-/m0/s1.
What are the key properties of 4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide has a molecular weight of 426.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-[1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 71220544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).