N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide

C28H37N7O — CID 141387342

IUPACN-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cc4cnn(C(C)C)c4cc3n2[C@@H]2CCCCN(C(C)(C)C)C2)ccn1
InChIInChI=1S/C28H37N7O/c1-18(2)35-24-15-25-23(14-21(24)16-30-35)31-27(32-26(36)20-10-11-29-19(3)13-20)34(25)22-9-7-8-12-33(17-22)28(4,5)6/h10-11,13-16,18,22H,7-9,12,17H2,1-6H3,(H,31,32,36)/t22-/m1/s1
InChIKeyYZBGCFCIZKWNCC-JOCHJYFZSA-N
MW487.65 g/mol
LogP5.75
Rot. Bonds4

About N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide

N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide (PubChem CID 141387342) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide
PubChem CID141387342
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC NameN-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cc4cnn(C(C)C)c4cc3n2[C@@H]2CCCCN(C(C)(C)C)C2)ccn1
InChIInChI=1S/C28H37N7O/c1-18(2)35-24-15-25-23(14-21(24)16-30-35)31-27(32-26(36)20-10-11-29-19(3)13-20)34(25)22-9-7-8-12-33(17-22)28(4,5)6/h10-11,13-16,18,22H,7-9,12,17H2,1-6H3,(H,31,32,36)/t22-/m1/s1
InChIKeyYZBGCFCIZKWNCC-JOCHJYFZSA-N
XLogP5.75
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide (CID 141387342) is N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)Nc2nc3cc4cnn(C(C)C)c4cc3n2[C@@H]2CCCCN(C(C)(C)C)C2)ccn1.
What is the InChIKey of N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is YZBGCFCIZKWNCC-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H37N7O/c1-18(2)35-24-15-25-23(14-21(24)16-30-35)31-27(32-26(36)20-10-11-29-19(3)13-20)34(25)22-9-7-8-12-33(17-22)28(4,5)6/h10-11,13-16,18,22H,7-9,12,17H2,1-6H3,(H,31,32,36)/t22-/m1/s1.
What are the key properties of N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide?
N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3R)-1-tert-butylazepan-3-yl]-1-propan-2-ylimidazo[4,5-f]indazol-6-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 141387342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).