1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C23H23ClN6O4 — CID 129229219

IUPAC1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2ccc(CO)c(Cl)n2)c2ccccc12
InChIInChI=1S/C23H23ClN6O4/c24-21-13(11-31)6-8-17(26-21)27-23(34)20-12-5-7-14(9-12)30(20)18(32)10-29-16-4-2-1-3-15(16)19(28-29)22(25)33/h1-4,6,8,12,14,20,31H,5,7,9-11H2,(H2,25,33)(H,26,27,34)/t12-,14+,20-/m0/s1
InChIKeyTUHKKBFDBIEXES-HKMRUAMVSA-N
MW482.93 g/mol
LogP1.69
Rot. Bonds6

About 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129229219) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID129229219
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Name1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2ccc(CO)c(Cl)n2)c2ccccc12
InChIInChI=1S/C23H23ClN6O4/c24-21-13(11-31)6-8-17(26-21)27-23(34)20-12-5-7-14(9-12)30(20)18(32)10-29-16-4-2-1-3-15(16)19(28-29)22(25)33/h1-4,6,8,12,14,20,31H,5,7,9-11H2,(H2,25,33)(H,26,27,34)/t12-,14+,20-/m0/s1
InChIKeyTUHKKBFDBIEXES-HKMRUAMVSA-N
XLogP1.69
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129229219) is 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2ccc(CO)c(Cl)n2)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is TUHKKBFDBIEXES-HKMRUAMVSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c24-21-13(11-31)6-8-17(26-21)27-23(34)20-12-5-7-14(9-12)30(20)18(32)10-29-16-4-2-1-3-15(16)19(28-29)22(25)33/h1-4,6,8,12,14,20,31H,5,7,9-11H2,(H2,25,33)(H,26,27,34)/t12-,14+,20-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 482.93 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129229219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).