N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide

C16H21N5O — CID 124965035

IUPACN-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1cc([C@@H]2CCCN2Cc2cnc[nH]2)ccn1
InChIInChI=1S/C16H21N5O/c1-12(22)19-9-14-7-13(4-5-18-14)16-3-2-6-21(16)10-15-8-17-11-20-15/h4-5,7-8,11,16H,2-3,6,9-10H2,1H3,(H,17,20)(H,19,22)/t16-/m0/s1
InChIKeyIBWUGKFNSMRFLD-INIZCTEOSA-N
MW299.38 g/mol
LogP1.78
Rot. Bonds5

About N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide

N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide (PubChem CID 124965035) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
PubChem CID124965035
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1cc([C@@H]2CCCN2Cc2cnc[nH]2)ccn1
InChIInChI=1S/C16H21N5O/c1-12(22)19-9-14-7-13(4-5-18-14)16-3-2-6-21(16)10-15-8-17-11-20-15/h4-5,7-8,11,16H,2-3,6,9-10H2,1H3,(H,17,20)(H,19,22)/t16-/m0/s1
InChIKeyIBWUGKFNSMRFLD-INIZCTEOSA-N
XLogP1.78
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide (CID 124965035) is N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide is CC(=O)NCc1cc([C@@H]2CCCN2Cc2cnc[nH]2)ccn1.
What is the InChIKey of N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide?
The InChIKey is IBWUGKFNSMRFLD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12(22)19-9-14-7-13(4-5-18-14)16-3-2-6-21(16)10-15-8-17-11-20-15/h4-5,7-8,11,16H,2-3,6,9-10H2,1H3,(H,17,20)(H,19,22)/t16-/m0/s1.
What are the key properties of N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide?
N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide has a molecular weight of 299.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 124965035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).