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

C23H22ClN5O3 — CID 129229645

IUPAC(1R,3S,4S)-2-[2-(3-acetylindazol-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)c2ccccc12
InChIInChI=1S/C23H22ClN5O3/c1-13(30)21-16-5-2-3-6-17(16)28(27-21)12-20(31)29-15-10-9-14(11-15)22(29)23(32)26-19-8-4-7-18(24)25-19/h2-8,14-15,22H,9-12H2,1H3,(H,25,26,32)/t14-,15+,22-/m0/s1
InChIKeyNOZCTSZQOVPIMT-KIMHZCHSSA-N
MW451.91 g/mol
LogP3.31
Rot. Bonds5

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

(1R,3S,4S)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 129229645) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is (1R,3S,4S)-2-[2-(3-acetylindazol-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-acetylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID129229645
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name(1R,3S,4S)-2-[2-(3-acetylindazol-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)c2ccccc12
InChIInChI=1S/C23H22ClN5O3/c1-13(30)21-16-5-2-3-6-17(16)28(27-21)12-20(31)29-15-10-9-14(11-15)22(29)23(32)26-19-8-4-7-18(24)25-19/h2-8,14-15,22H,9-12H2,1H3,(H,25,26,32)/t14-,15+,22-/m0/s1
InChIKeyNOZCTSZQOVPIMT-KIMHZCHSSA-N
XLogP3.31
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,4S)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 129229697
(1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142495849
2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142495965
2-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142496055
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
methyl 3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-5-carboxylate
CID 129229646
(1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 137363431
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
1-[2-[(4S)-3-[[6-chloro-5-(hydroxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129229812
5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 142495954
tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate
CID 142496096

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[2-(3-acetylindazol-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-acetylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 129229645) is (1R,3S,4S)-2-[2-(3-acetylindazol-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-acetylindazol-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-acetylindazol-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)c2ccccc12.
What is the InChIKey of (1R,3S,4S)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is NOZCTSZQOVPIMT-KIMHZCHSSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-13(30)21-16-5-2-3-6-17(16)28(27-21)12-20(31)29-15-10-9-14(11-15)22(29)23(32)26-19-8-4-7-18(24)25-19/h2-8,14-15,22H,9-12H2,1H3,(H,25,26,32)/t14-,15+,22-/m0/s1.
What are the key properties of (1R,3S,4S)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 3.31, 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-acetylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 129229645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).