1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C26H29N5O3 — CID 143855945

IUPAC1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCOc1cc(C#N)ccc1Cn1nc(C(=O)NC(C(=O)NC2CC2)C(C)(C)C)c2ccccc21
InChIInChI=1S/C26H29N5O3/c1-26(2,3)23(25(33)28-18-11-12-18)29-24(32)22-19-7-5-6-8-20(19)31(30-22)15-17-10-9-16(14-27)13-21(17)34-4/h5-10,13,18,23H,11-12,15H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyAKGDGZIHBJOXBB-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.39
Rot. Bonds7

About 1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 143855945) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID143855945
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCOc1cc(C#N)ccc1Cn1nc(C(=O)NC(C(=O)NC2CC2)C(C)(C)C)c2ccccc21
InChIInChI=1S/C26H29N5O3/c1-26(2,3)23(25(33)28-18-11-12-18)29-24(32)22-19-7-5-6-8-20(19)31(30-22)15-17-10-9-16(14-27)13-21(17)34-4/h5-10,13,18,23H,11-12,15H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyAKGDGZIHBJOXBB-UHFFFAOYSA-N
XLogP3.39
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 143855945) is 1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is COc1cc(C#N)ccc1Cn1nc(C(=O)NC(C(=O)NC2CC2)C(C)(C)C)c2ccccc21.
What is the InChIKey of 1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is AKGDGZIHBJOXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-26(2,3)23(25(33)28-18-11-12-18)29-24(32)22-19-7-5-6-8-20(19)31(30-22)15-17-10-9-16(14-27)13-21(17)34-4/h5-10,13,18,23H,11-12,15H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of 1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 143855945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).