2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C27H33N7O4 — CID 164751764

IUPAC2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCOc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3nn([C@H]4CCN(C)C4)cc3c2)cc1C(N)=O
InChIInChI=1S/C27H33N7O4/c1-16-4-7-23(17-5-6-22-18(10-17)14-34(31-22)20-8-9-32(2)15-20)33(13-16)27(37)25(36)30-19-11-21(24(28)35)26(38-3)29-12-19/h5-6,10-12,14,16,20,23H,4,7-9,13,15H2,1-3H3,(H2,28,35)(H,30,36)/t16-,20-,23+/m0/s1
InChIKeySFDAUCDGFAMHKR-ITSWEJNFSA-N
MW519.61 g/mol
LogP2.35
Rot. Bonds5

About 2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164751764) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164751764
Molecular FormulaC27H33N7O4
Molecular Weight519.61 g/mol
Exact Mass519.26
IUPAC Name2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCOc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3nn([C@H]4CCN(C)C4)cc3c2)cc1C(N)=O
InChIInChI=1S/C27H33N7O4/c1-16-4-7-23(17-5-6-22-18(10-17)14-34(31-22)20-8-9-32(2)15-20)33(13-16)27(37)25(36)30-19-11-21(24(28)35)26(38-3)29-12-19/h5-6,10-12,14,16,20,23H,4,7-9,13,15H2,1-3H3,(H2,28,35)(H,30,36)/t16-,20-,23+/m0/s1
InChIKeySFDAUCDGFAMHKR-ITSWEJNFSA-N
XLogP2.35
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164751764) is 2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3nn([C@H]4CCN(C)C4)cc3c2)cc1C(N)=O.
What is the InChIKey of 2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is SFDAUCDGFAMHKR-ITSWEJNFSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-16-4-7-23(17-5-6-22-18(10-17)14-34(31-22)20-8-9-32(2)15-20)33(13-16)27(37)25(36)30-19-11-21(24(28)35)26(38-3)29-12-19/h5-6,10-12,14,16,20,23H,4,7-9,13,15H2,1-3H3,(H2,28,35)(H,30,36)/t16-,20-,23+/m0/s1.
What are the key properties of 2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]indazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164751764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).