(1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H21Cl2N5O3 — CID 129229657

IUPAC(1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Cl)cc12
InChIInChI=1S/C23H21Cl2N5O3/c1-12(31)21-16-10-14(24)6-8-17(16)29(28-21)11-20(32)30-15-7-5-13(9-15)22(30)23(33)27-19-4-2-3-18(25)26-19/h2-4,6,8,10,13,15,22H,5,7,9,11H2,1H3,(H,26,27,33)/t13-,15+,22-/m0/s1
InChIKeyZQAANPKTGZGNSR-IEROGBPDSA-N
MW486.36 g/mol
LogP3.96
Rot. Bonds5

About (1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 129229657) has the molecular formula C23H21Cl2N5O3 and a molecular weight of 486.36 g/mol. Its IUPAC name is (1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID129229657
Molecular FormulaC23H21Cl2N5O3
Molecular Weight486.36 g/mol
Exact Mass485.10
IUPAC Name(1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Cl)cc12
InChIInChI=1S/C23H21Cl2N5O3/c1-12(31)21-16-10-14(24)6-8-17(16)29(28-21)11-20(32)30-15-7-5-13(9-15)22(30)23(33)27-19-4-2-3-18(25)26-19/h2-4,6,8,10,13,15,22H,5,7,9,11H2,1H3,(H,26,27,33)/t13-,15+,22-/m0/s1
InChIKeyZQAANPKTGZGNSR-IEROGBPDSA-N
XLogP3.96
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 129229657) is (1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Cl)cc12.
What is the InChIKey of (1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is ZQAANPKTGZGNSR-IEROGBPDSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3/c1-12(31)21-16-10-14(24)6-8-17(16)29(28-21)11-20(32)30-15-7-5-13(9-15)22(30)23(33)27-19-4-2-3-18(25)26-19/h2-4,6,8,10,13,15,22H,5,7,9,11H2,1H3,(H,26,27,33)/t13-,15+,22-/m0/s1.
What are the key properties of (1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 486.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 129229657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).