N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide

C31H40N6O2 — CID 118963925

IUPACN-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide
SMILESCOc1c(CN2CCCC2)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)[nH]2)c1
InChIInChI=1S/C31H40N6O2/c1-20-10-11-22(15-28(20)37-19-27(34-37)25-17-32-35(6)21(25)2)30(38)33-26-16-24(31(3,4)5)14-23(29(26)39-7)18-36-12-8-9-13-36/h10-11,14-17,19,34H,8-9,12-13,18H2,1-7H3,(H,33,38)
InChIKeyHFCQDJCDMKRSCQ-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.98
Rot. Bonds7

About N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide

N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide (PubChem CID 118963925) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide
PubChem CID118963925
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC NameN-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide
SMILESCOc1c(CN2CCCC2)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)[nH]2)c1
InChIInChI=1S/C31H40N6O2/c1-20-10-11-22(15-28(20)37-19-27(34-37)25-17-32-35(6)21(25)2)30(38)33-26-16-24(31(3,4)5)14-23(29(26)39-7)18-36-12-8-9-13-36/h10-11,14-17,19,34H,8-9,12-13,18H2,1-7H3,(H,33,38)
InChIKeyHFCQDJCDMKRSCQ-UHFFFAOYSA-N
XLogP5.98
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-N-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 118964037
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366431
N-[3-[[tert-butyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366768
N-[5-tert-butyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25172462
N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide
CID 154470966
N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25171217
3-[4-[1-(1-benzylpiperidin-4-yl)-5-methylpyrazol-4-yl]triazol-1-yl]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 89296546
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 162600479
4-chloro-N-[3-(2-cyclopropylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
CID 58366756
4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 146847182
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 143951251
N-[3-tert-butyl-5-(4,4-dimethylpentyl)-4-methoxyphenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366385

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide (CID 118963925) is N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide is COc1c(CN2CCCC2)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)[nH]2)c1.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide?
The InChIKey is HFCQDJCDMKRSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-20-10-11-22(15-28(20)37-19-27(34-37)25-17-32-35(6)21(25)2)30(38)33-26-16-24(31(3,4)5)14-23(29(26)39-7)18-36-12-8-9-13-36/h10-11,14-17,19,34H,8-9,12-13,18H2,1-7H3,(H,33,38).
What are the key properties of N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide?
N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide has a molecular weight of 528.70 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)-1H-diazet-2-yl]-4-methylbenzamide is sourced from PubChem (CID 118963925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).