N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide

C28H31N5O3 — CID 58081227

IUPACN-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide
SMILESCc1nc(N)cc(OCC(=O)C(C)(C)C)c1CNC(=O)c1cnn(Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C28H31N5O3/c1-18-23(24(12-26(29)32-18)36-17-25(34)28(2,3)4)14-30-27(35)22-13-31-33(16-22)15-19-9-10-20-7-5-6-8-21(20)11-19/h5-13,16H,14-15,17H2,1-4H3,(H2,29,32)(H,30,35)
InChIKeyQXVKLXZLQIBRSP-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.29
Rot. Bonds8

About N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide

N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide (PubChem CID 58081227) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide
PubChem CID58081227
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC NameN-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide
SMILESCc1nc(N)cc(OCC(=O)C(C)(C)C)c1CNC(=O)c1cnn(Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C28H31N5O3/c1-18-23(24(12-26(29)32-18)36-17-25(34)28(2,3)4)14-30-27(35)22-13-31-33(16-22)15-19-9-10-20-7-5-6-8-21(20)11-19/h5-13,16H,14-15,17H2,1-4H3,(H2,29,32)(H,30,35)
InChIKeyQXVKLXZLQIBRSP-UHFFFAOYSA-N
XLogP4.29
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[[6-amino-4-(2-methoxyethoxy)-2-methyl-3-pyridinyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 66729346
1-[(6-amino-3-ethyl-2-methyl-4-pyridinyl)oxy]-3,3-dimethylbutan-2-one
CID 118491445
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]pyrazole-4-carboxamide
CID 56836261
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 56836332
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 158294833
N-[(6-amino-4-methyl-3-pyridinyl)methyl]-1-benzylpyrazole-4-carboxamide
CID 58081323
(8R)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 145206825
[5-[[[1-[[3-methoxy-4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
CID 66729492
tert-butyl N-[5-[[[1-[[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 123512175
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(4-fluoropyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 140757456
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(4-chloropyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 140757731
dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;hydride;oxido formate
CID 163697748

Frequently Asked Questions

What is the IUPAC name of N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide (CID 58081227) is N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide is Cc1nc(N)cc(OCC(=O)C(C)(C)C)c1CNC(=O)c1cnn(Cc2ccc3ccccc3c2)c1.
What is the InChIKey of N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is QXVKLXZLQIBRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18-23(24(12-26(29)32-18)36-17-25(34)28(2,3)4)14-30-27(35)22-13-31-33(16-22)15-19-9-10-20-7-5-6-8-21(20)11-19/h5-13,16H,14-15,17H2,1-4H3,(H2,29,32)(H,30,35).
What are the key properties of N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide?
N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 58081227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).