3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide

C20H21FN6O6S — CID 164573776

IUPAC3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide
SMILESCON(C)C(=O)c1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(F)c2c1
InChIInChI=1S/C20H21FN6O6S/c1-25-6-4-12(10-16(25)28)22-19(29)14-5-7-27(14)34(31,32)15-9-11(20(30)26(2)33-3)8-13-17(15)23-24-18(13)21/h4,6,8-10,14H,5,7H2,1-3H3,(H,22,29)(H,23,24)/t14-/m0/s1
InChIKeyYTPFDJPPRFAMTK-AWEZNQCLSA-N
MW492.49 g/mol
LogP0.44
Rot. Bonds6

About 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide

3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide (PubChem CID 164573776) has the molecular formula C20H21FN6O6S and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide
PubChem CID164573776
Molecular FormulaC20H21FN6O6S
Molecular Weight492.49 g/mol
Exact Mass492.12
IUPAC Name3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide
SMILESCON(C)C(=O)c1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(F)c2c1
InChIInChI=1S/C20H21FN6O6S/c1-25-6-4-12(10-16(25)28)22-19(29)14-5-7-27(14)34(31,32)15-9-11(20(30)26(2)33-3)8-13-17(15)23-24-18(13)21/h4,6,8-10,14H,5,7H2,1-3H3,(H,22,29)(H,23,24)/t14-/m0/s1
InChIKeyYTPFDJPPRFAMTK-AWEZNQCLSA-N
XLogP0.44
TPSA146.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide?
The IUPAC name of 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide (CID 164573776) is 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide.
What is the SMILES notation for 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide?
The canonical SMILES for 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide is CON(C)C(=O)c1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(F)c2c1.
What is the InChIKey of 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide?
The InChIKey is YTPFDJPPRFAMTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21FN6O6S/c1-25-6-4-12(10-16(25)28)22-19(29)14-5-7-27(14)34(31,32)15-9-11(20(30)26(2)33-3)8-13-17(15)23-24-18(13)21/h4,6,8-10,14H,5,7H2,1-3H3,(H,22,29)(H,23,24)/t14-/m0/s1.
What are the key properties of 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide?
3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide has a molecular weight of 492.49 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide is sourced from PubChem (CID 164573776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).