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

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

5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129217367) has the molecular formula C22H20Cl2N6O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is 5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name	5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID	129217367
Molecular Formula	C22H20Cl2N6O3
Molecular Weight	487.35 g/mol
Exact Mass	486.10
IUPAC Name	5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILES	NC(=O)c1nn(CC(=O)N2C(C(=O)Nc3cccc(Cl)n3)[C@@H]3CC[C@H]2C3)c2ccc(Cl)cc12
InChI	InChI=1S/C22H20Cl2N6O3/c23-12-5-7-15-14(9-12)19(21(25)32)28-29(15)10-18(31)30-13-6-4-11(8-13)20(30)22(33)27-17-3-1-2-16(24)26-17/h1-3,5,7,9,11,13,20H,4,6,8,10H2,(H2,25,32)(H,26,27,33)/t11-,13+,20?/m1/s1
InChIKey	VXVITOMAVAWFKU-WWUFLPHOSA-N
XLogP	2.86
TPSA	123.21 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.35
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129217367) is 5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C(C(=O)Nc3cccc(Cl)n3)[C@@H]3CC[C@H]2C3)c2ccc(Cl)cc12.

What is the InChIKey of 5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is VXVITOMAVAWFKU-WWUFLPHOSA-N. The full InChI is InChI=1S/C22H20Cl2N6O3/c23-12-5-7-15-14(9-12)19(21(25)32)28-29(15)10-18(31)30-13-6-4-11(8-13)20(30)22(33)27-17-3-1-2-16(24)26-17/h1-3,5,7,9,11,13,20H,4,6,8,10H2,(H2,25,32)(H,26,27,33)/t11-,13+,20?/m1/s1.

What are the key properties of 5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 487.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[2-[(1S,4R)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129217367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).