3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide

C31H35N7O — CID 136630251

IUPAC3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(C)(C)C)c2)cc1-n1ccn2nc(-c3cn[nH]c3)cc12
InChIInChI=1S/C31H35N7O/c1-21-7-8-26(16-28(21)37-11-12-38-29(37)17-27(35-38)24-18-32-33-19-24)34-30(39)23-13-22(20-36-9-5-6-10-36)14-25(15-23)31(2,3)4/h7-8,11-19H,5-6,9-10,20H2,1-4H3,(H,32,33)(H,34,39)
InChIKeyZJSXKIYJKSUBFE-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.97
Rot. Bonds6

About 3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide

3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 136630251) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID136630251
Molecular FormulaC31H35N7O
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC Name3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(C)(C)C)c2)cc1-n1ccn2nc(-c3cn[nH]c3)cc12
InChIInChI=1S/C31H35N7O/c1-21-7-8-26(16-28(21)37-11-12-38-29(37)17-27(35-38)24-18-32-33-19-24)34-30(39)23-13-22(20-36-9-5-6-10-36)14-25(15-23)31(2,3)4/h7-8,11-19H,5-6,9-10,20H2,1-4H3,(H,32,33)(H,34,39)
InChIKeyZJSXKIYJKSUBFE-UHFFFAOYSA-N
XLogP5.97
TPSA83.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of 3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide (CID 136630251) is 3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for 3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for 3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide is Cc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(C)(C)C)c2)cc1-n1ccn2nc(-c3cn[nH]c3)cc12.
What is the InChIKey of 3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is ZJSXKIYJKSUBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c1-21-7-8-26(16-28(21)37-11-12-38-29(37)17-27(35-38)24-18-32-33-19-24)34-30(39)23-13-22(20-36-9-5-6-10-36)14-25(15-23)31(2,3)4/h7-8,11-19H,5-6,9-10,20H2,1-4H3,(H,32,33)(H,34,39).
What are the key properties of 3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide?
3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 521.67 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 136630251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).