5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide

C53H59N13O8 — CID 157179322

IUPAC5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide
SMILESCCCCC(=O)N(C)Cc1ccc2c(c1)c(C(N)=O)nn2-c1cc(C#C[C@]2(O)CCN(C)C2=O)ccn1.CN(Cc1ccc2c(c1)c(C(N)=O)nn2-c1cc(C#C[C@]2(O)CCN(C)C2=O)ccn1)C(=O)CCCN
InChIInChI=1S/C27H30N6O4.C26H29N7O4/c1-4-5-6-23(34)32(3)17-19-7-8-21-20(15-19)24(25(28)35)30-33(21)22-16-18(10-13-29-22)9-11-27(37)12-14-31(2)26(27)36;1-31-13-10-26(37,25(31)36)9-7-17-8-12-29-21(15-17)33-20-6-5-18(14-19(20)23(30-33)24(28)35)16-32(2)22(34)4-3-11-27/h7-8,10,13,15-16,37H,4-6,12,14,17H2,1-3H3,(H2,28,35);5-6,8,12,14-15,37H,3-4,10-11,13,16,27H2,1-2H3,(H2,28,35)/t27-;26-/m00/s1
InChIKeyAOJRMKPGQMFEMR-VCAQKYALSA-N
MW1006.14 g/mol
LogP1.77
Rot. Bonds14

About 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide

5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide (PubChem CID 157179322) has the molecular formula C53H59N13O8 and a molecular weight of 1006.14 g/mol. Its IUPAC name is 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide
PubChem CID157179322
Molecular FormulaC53H59N13O8
Molecular Weight1006.14 g/mol
Exact Mass1005.46
IUPAC Name5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide
SMILESCCCCC(=O)N(C)Cc1ccc2c(c1)c(C(N)=O)nn2-c1cc(C#C[C@]2(O)CCN(C)C2=O)ccn1.CN(Cc1ccc2c(c1)c(C(N)=O)nn2-c1cc(C#C[C@]2(O)CCN(C)C2=O)ccn1)C(=O)CCCN
InChIInChI=1S/C27H30N6O4.C26H29N7O4/c1-4-5-6-23(34)32(3)17-19-7-8-21-20(15-19)24(25(28)35)30-33(21)22-16-18(10-13-29-22)9-11-27(37)12-14-31(2)26(27)36;1-31-13-10-26(37,25(31)36)9-7-17-8-12-29-21(15-17)33-20-6-5-18(14-19(20)23(30-33)24(28)35)16-32(2)22(34)4-3-11-27/h7-8,10,13,15-16,37H,4-6,12,14,17H2,1-3H3,(H2,28,35);5-6,8,12,14-15,37H,3-4,10-11,13,16,27H2,1-2H3,(H2,28,35)/t27-;26-/m00/s1
InChIKeyAOJRMKPGQMFEMR-VCAQKYALSA-N
XLogP1.77
TPSA295.32 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.14
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide with MolForge

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Related Compounds

US9605005, Example 54
CID 117923543
US9605005, Example 51
CID 117911755
US9605005, Example 52
CID 117923525
US9605005, Example 71
CID 117911769
US9605005, Example 63
CID 117912027
US9605005, Example 10
CID 117923567
US9605005, Example 129
CID 117911553
US9605005, Example 152
CID 117911611
US9605005, Example 138
CID 117912050
US9605005, Example 156
CID 117912113
US9605005, Example 130
CID 117912196
US9605005, Example 139
CID 117912238

Frequently Asked Questions

What is the IUPAC name of 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide?
The IUPAC name of 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide (CID 157179322) is 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide?
The canonical SMILES for 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide is CCCCC(=O)N(C)Cc1ccc2c(c1)c(C(N)=O)nn2-c1cc(C#C[C@]2(O)CCN(C)C2=O)ccn1.CN(Cc1ccc2c(c1)c(C(N)=O)nn2-c1cc(C#C[C@]2(O)CCN(C)C2=O)ccn1)C(=O)CCCN.
What is the InChIKey of 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide?
The InChIKey is AOJRMKPGQMFEMR-VCAQKYALSA-N. The full InChI is InChI=1S/C27H30N6O4.C26H29N7O4/c1-4-5-6-23(34)32(3)17-19-7-8-21-20(15-19)24(25(28)35)30-33(21)22-16-18(10-13-29-22)9-11-27(37)12-14-31(2)26(27)36;1-31-13-10-26(37,25(31)36)9-7-17-8-12-29-21(15-17)33-20-6-5-18(14-19(20)23(30-33)24(28)35)16-32(2)22(34)4-3-11-27/h7-8,10,13,15-16,37H,4-6,12,14,17H2,1-3H3,(H2,28,35);5-6,8,12,14-15,37H,3-4,10-11,13,16,27H2,1-2H3,(H2,28,35)/t27-;26-/m00/s1.
What are the key properties of 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide?
5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide has a molecular weight of 1006.14 g/mol, XLogP of 1.77, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-aminobutanoyl(methyl)amino]methyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-[[methyl(pentanoyl)amino]methyl]indazole-3-carboxamide is sourced from PubChem (CID 157179322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).