N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide

C26H35N5O2 — CID 140621535

IUPACN-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide
SMILESCc1ccnnc1N1CCC(C(=O)Nc2ccc(C3CCN(C(=O)C(C)(C)C)CC3)cc2)C1
InChIInChI=1S/C26H35N5O2/c1-18-9-13-27-29-23(18)31-16-12-21(17-31)24(32)28-22-7-5-19(6-8-22)20-10-14-30(15-11-20)25(33)26(2,3)4/h5-9,13,20-21H,10-12,14-17H2,1-4H3,(H,28,32)
InChIKeySZXCWTSHMDPRJZ-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.00
Rot. Bonds4

About N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide

N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide (PubChem CID 140621535) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide
PubChem CID140621535
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC NameN-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide
SMILESCc1ccnnc1N1CCC(C(=O)Nc2ccc(C3CCN(C(=O)C(C)(C)C)CC3)cc2)C1
InChIInChI=1S/C26H35N5O2/c1-18-9-13-27-29-23(18)31-16-12-21(17-31)24(32)28-22-7-5-19(6-8-22)20-10-14-30(15-11-20)25(33)26(2,3)4/h5-9,13,20-21H,10-12,14-17H2,1-4H3,(H,28,32)
InChIKeySZXCWTSHMDPRJZ-UHFFFAOYSA-N
XLogP4.00
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide (CID 140621535) is N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide is Cc1ccnnc1N1CCC(C(=O)Nc2ccc(C3CCN(C(=O)C(C)(C)C)CC3)cc2)C1.
What is the InChIKey of N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is SZXCWTSHMDPRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-18-9-13-27-29-23(18)31-16-12-21(17-31)24(32)28-22-7-5-19(6-8-22)20-10-14-30(15-11-20)25(33)26(2,3)4/h5-9,13,20-21H,10-12,14-17H2,1-4H3,(H,28,32).
What are the key properties of N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide?
N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]phenyl]-1-(4-methylpyridazin-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 140621535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).