1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

C31H37ClN6O3 — CID 59534369

IUPAC1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cc(-c4cnn(C5CCCCO5)c4)ccn3)CC2)ccc1Cl
InChIInChI=1S/C31H37ClN6O3/c1-21-16-22(5-6-26(21)32)19-36-13-10-25(11-14-36)38-27(7-8-29(38)39)31(40)35-28-17-23(9-12-33-28)24-18-34-37(20-24)30-4-2-3-15-41-30/h5-6,9,12,16-18,20,25,27,30H,2-4,7-8,10-11,13-15,19H2,1H3,(H,33,35,40)
InChIKeyHEHBDQRSCHUXGG-UHFFFAOYSA-N
MW577.13 g/mol
LogP5.20
Rot. Bonds7

About 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 59534369) has the molecular formula C31H37ClN6O3 and a molecular weight of 577.13 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID59534369
Molecular FormulaC31H37ClN6O3
Molecular Weight577.13 g/mol
Exact Mass576.26
IUPAC Name1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cc(-c4cnn(C5CCCCO5)c4)ccn3)CC2)ccc1Cl
InChIInChI=1S/C31H37ClN6O3/c1-21-16-22(5-6-26(21)32)19-36-13-10-25(11-14-36)38-27(7-8-29(38)39)31(40)35-28-17-23(9-12-33-28)24-18-34-37(20-24)30-4-2-3-15-41-30/h5-6,9,12,16-18,20,25,27,30H,2-4,7-8,10-11,13-15,19H2,1H3,(H,33,35,40)
InChIKeyHEHBDQRSCHUXGG-UHFFFAOYSA-N
XLogP5.20
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.13
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (CID 59534369) is 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cc(-c4cnn(C5CCCCO5)c4)ccn3)CC2)ccc1Cl.
What is the InChIKey of 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is HEHBDQRSCHUXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O3/c1-21-16-22(5-6-26(21)32)19-36-13-10-25(11-14-36)38-27(7-8-29(38)39)31(40)35-28-17-23(9-12-33-28)24-18-34-37(20-24)30-4-2-3-15-41-30/h5-6,9,12,16-18,20,25,27,30H,2-4,7-8,10-11,13-15,19H2,1H3,(H,33,35,40).
What are the key properties of 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 577.13 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 59534369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).