2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide

C16H25N5O2 — CID 95310271

IUPAC2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide
SMILESCn1cc([C@@H]2CCCN2CC(=O)N[C@@H]2CCCCNC2=O)cn1
InChIInChI=1S/C16H25N5O2/c1-20-10-12(9-18-20)14-6-4-8-21(14)11-15(22)19-13-5-2-3-7-17-16(13)23/h9-10,13-14H,2-8,11H2,1H3,(H,17,23)(H,19,22)/t13-,14+/m1/s1
InChIKeyBEEAVARTTSRJEE-KGLIPLIRSA-N
MW319.41 g/mol
LogP0.34
Rot. Bonds4

About 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide

2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide (PubChem CID 95310271) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide
PubChem CID95310271
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide
SMILESCn1cc([C@@H]2CCCN2CC(=O)N[C@@H]2CCCCNC2=O)cn1
InChIInChI=1S/C16H25N5O2/c1-20-10-12(9-18-20)14-6-4-8-21(14)11-15(22)19-13-5-2-3-7-17-16(13)23/h9-10,13-14H,2-8,11H2,1H3,(H,17,23)(H,19,22)/t13-,14+/m1/s1
InChIKeyBEEAVARTTSRJEE-KGLIPLIRSA-N
XLogP0.34
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide (CID 95310271) is 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide is Cn1cc([C@@H]2CCCN2CC(=O)N[C@@H]2CCCCNC2=O)cn1.
What is the InChIKey of 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide?
The InChIKey is BEEAVARTTSRJEE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-20-10-12(9-18-20)14-6-4-8-21(14)11-15(22)19-13-5-2-3-7-17-16(13)23/h9-10,13-14H,2-8,11H2,1H3,(H,17,23)(H,19,22)/t13-,14+/m1/s1.
What are the key properties of 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide?
2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide has a molecular weight of 319.41 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-N-[(3R)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 95310271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).