5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide

About 5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide

5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide (PubChem CID 144793035) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide.

Molecular Properties

Compound Name	5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide
PubChem CID	144793035
Molecular Formula	C26H28N6O3
Molecular Weight	472.55 g/mol
Exact Mass	472.22
IUPAC Name	5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide
SMILES	CCCC(=O)N(C)Cc1ccc2c(c1)c(C(N)=O)nn2-c1cc(C#C[C@@H]2CCN(C)C2=O)ccn1
InChI	InChI=1S/C26H28N6O3/c1-4-5-23(33)31(3)16-18-7-9-21-20(14-18)24(25(27)34)29-32(21)22-15-17(10-12-28-22)6-8-19-11-13-30(2)26(19)35/h7,9-10,12,14-15,19H,4-5,11,13,16H2,1-3H3,(H2,27,34)/t19-/m1/s1
InChIKey	BPYZPSQQNSSPRC-LJQANCHMSA-N
XLogP	2.11
TPSA	114.42 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide?

The IUPAC name of 5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide (CID 144793035) is 5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide.

What is the SMILES notation for 5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide?

The canonical SMILES for 5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide is CCCC(=O)N(C)Cc1ccc2c(c1)c(C(N)=O)nn2-c1cc(C#C[C@@H]2CCN(C)C2=O)ccn1.

What is the InChIKey of 5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide?

The InChIKey is BPYZPSQQNSSPRC-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-4-5-23(33)31(3)16-18-7-9-21-20(14-18)24(25(27)34)29-32(21)22-15-17(10-12-28-22)6-8-19-11-13-30(2)26(19)35/h7,9-10,12,14-15,19H,4-5,11,13,16H2,1-3H3,(H2,27,34)/t19-/m1/s1.

What are the key properties of 5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide?

5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide is sourced from PubChem (CID 144793035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).