1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C23H23ClN6O5 — CID 129229662

IUPAC1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C(C(=O)NCc3cccc(Cl)n3)[C@@H]3C[C@@H](O)[C@H]2[C@H]3O)c2ccccc12
InChIInChI=1S/C23H23ClN6O5/c24-16-7-3-4-11(27-16)9-26-23(35)19-13-8-15(31)20(21(13)33)30(19)17(32)10-29-14-6-2-1-5-12(14)18(28-29)22(25)34/h1-7,13,15,19-21,31,33H,8-10H2,(H2,25,34)(H,26,35)/t13-,15+,19?,20-,21-/m0/s1
InChIKeyTYDLBRCWBXFXLA-VIJRWGNNSA-N
MW498.93 g/mol
LogP-0.18
Rot. Bonds6

About 1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129229662) has the molecular formula C23H23ClN6O5 and a molecular weight of 498.93 g/mol. Its IUPAC name is 1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID129229662
Molecular FormulaC23H23ClN6O5
Molecular Weight498.93 g/mol
Exact Mass498.14
IUPAC Name1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C(C(=O)NCc3cccc(Cl)n3)[C@@H]3C[C@@H](O)[C@H]2[C@H]3O)c2ccccc12
InChIInChI=1S/C23H23ClN6O5/c24-16-7-3-4-11(27-16)9-26-23(35)19-13-8-15(31)20(21(13)33)30(19)17(32)10-29-14-6-2-1-5-12(14)18(28-29)22(25)34/h1-7,13,15,19-21,31,33H,8-10H2,(H2,25,34)(H,26,35)/t13-,15+,19?,20-,21-/m0/s1
InChIKeyTYDLBRCWBXFXLA-VIJRWGNNSA-N
XLogP-0.18
TPSA163.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.93
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129229662) is 1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C(C(=O)NCc3cccc(Cl)n3)[C@@H]3C[C@@H](O)[C@H]2[C@H]3O)c2ccccc12.
What is the InChIKey of 1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is TYDLBRCWBXFXLA-VIJRWGNNSA-N. The full InChI is InChI=1S/C23H23ClN6O5/c24-16-7-3-4-11(27-16)9-26-23(35)19-13-8-15(31)20(21(13)33)30(19)17(32)10-29-14-6-2-1-5-12(14)18(28-29)22(25)34/h1-7,13,15,19-21,31,33H,8-10H2,(H2,25,34)(H,26,35)/t13-,15+,19?,20-,21-/m0/s1.
What are the key properties of 1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 498.93 g/mol, XLogP of -0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,4S,6R,7S)-3-[(6-chloro-2-pyridinyl)methylcarbamoyl]-6,7-dihydroxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129229662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).