N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide

C23H25BrN6O — CID 167756240

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)N1CCCC1c1ncc(Br)cn1
InChIInChI=1S/C23H25BrN6O/c24-17-12-25-22(26-13-17)21-10-5-11-29(21)23(31)28-19-8-4-9-20-18(19)14-27-30(20)15-16-6-2-1-3-7-16/h1-3,6-7,12-14,19,21H,4-5,8-11,15H2,(H,28,31)
InChIKeyAMUNSOUENPREKJ-UHFFFAOYSA-N
MW481.40 g/mol
LogP4.41
Rot. Bonds4

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide (PubChem CID 167756240) has the molecular formula C23H25BrN6O and a molecular weight of 481.40 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide
PubChem CID167756240
Molecular FormulaC23H25BrN6O
Molecular Weight481.40 g/mol
Exact Mass480.13
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)N1CCCC1c1ncc(Br)cn1
InChIInChI=1S/C23H25BrN6O/c24-17-12-25-22(26-13-17)21-10-5-11-29(21)23(31)28-19-8-4-9-20-18(19)14-27-30(20)15-16-6-2-1-3-7-16/h1-3,6-7,12-14,19,21H,4-5,8-11,15H2,(H,28,31)
InChIKeyAMUNSOUENPREKJ-UHFFFAOYSA-N
XLogP4.41
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide (CID 167756240) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide is O=C(NC1CCCc2c1cnn2Cc1ccccc1)N1CCCC1c1ncc(Br)cn1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is AMUNSOUENPREKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O/c24-17-12-25-22(26-13-17)21-10-5-11-29(21)23(31)28-19-8-4-9-20-18(19)14-27-30(20)15-16-6-2-1-3-7-16/h1-3,6-7,12-14,19,21H,4-5,8-11,15H2,(H,28,31).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 481.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167756240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).