(2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide

C22H29N5O2 — CID 164635985

IUPAC(2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2CCC(NC(=O)[C@]3(C)CCCN3C(=O)c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C22H29N5O2/c1-16-15-19(25-24-16)26-13-9-18(10-14-26)23-21(29)22(2)11-6-12-27(22)20(28)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3,(H,23,29)(H,24,25)/t22-/m0/s1
InChIKeyVYHFWDAOIPOYLA-QFIPXVFZSA-N
MW395.51 g/mol
LogP2.50
Rot. Bonds4

About (2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 164635985) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID164635985
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2CCC(NC(=O)[C@]3(C)CCCN3C(=O)c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C22H29N5O2/c1-16-15-19(25-24-16)26-13-9-18(10-14-26)23-21(29)22(2)11-6-12-27(22)20(28)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3,(H,23,29)(H,24,25)/t22-/m0/s1
InChIKeyVYHFWDAOIPOYLA-QFIPXVFZSA-N
XLogP2.50
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 164635985) is (2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide is Cc1cc(N2CCC(NC(=O)[C@]3(C)CCCN3C(=O)c3ccccc3)CC2)n[nH]1.
What is the InChIKey of (2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is VYHFWDAOIPOYLA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16-15-19(25-24-16)26-13-9-18(10-14-26)23-21(29)22(2)11-6-12-27(22)20(28)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3,(H,23,29)(H,24,25)/t22-/m0/s1.
What are the key properties of (2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoyl-2-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164635985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).