3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide

C24H20ClFN4O4S — CID 162678357

IUPAC3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(-c3cc(CO)ncc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C24H20ClFN4O4S/c25-21-11-27-17(12-31)10-20(21)23-19-6-1-14(24(32)28-16-7-8-35(33,34)13-16)9-22(19)30(29-23)18-4-2-15(26)3-5-18/h1-6,9-11,16,31H,7-8,12-13H2,(H,28,32)/t16-/m1/s1
InChIKeyPUIBIEUMPBJXMH-MRXNPFEDSA-N
MW514.97 g/mol
LogP3.29
Rot. Bonds5

About 3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide

3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide (PubChem CID 162678357) has the molecular formula C24H20ClFN4O4S and a molecular weight of 514.97 g/mol. Its IUPAC name is 3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide
PubChem CID162678357
Molecular FormulaC24H20ClFN4O4S
Molecular Weight514.97 g/mol
Exact Mass514.09
IUPAC Name3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(-c3cc(CO)ncc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C24H20ClFN4O4S/c25-21-11-27-17(12-31)10-20(21)23-19-6-1-14(24(32)28-16-7-8-35(33,34)13-16)9-22(19)30(29-23)18-4-2-15(26)3-5-18/h1-6,9-11,16,31H,7-8,12-13H2,(H,28,32)/t16-/m1/s1
InChIKeyPUIBIEUMPBJXMH-MRXNPFEDSA-N
XLogP3.29
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide?
The IUPAC name of 3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide (CID 162678357) is 3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide.
What is the SMILES notation for 3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide?
The canonical SMILES for 3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide is O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(-c3cc(CO)ncc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide?
The InChIKey is PUIBIEUMPBJXMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20ClFN4O4S/c25-21-11-27-17(12-31)10-20(21)23-19-6-1-14(24(32)28-16-7-8-35(33,34)13-16)9-22(19)30(29-23)18-4-2-15(26)3-5-18/h1-6,9-11,16,31H,7-8,12-13H2,(H,28,32)/t16-/m1/s1.
What are the key properties of 3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide?
3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide has a molecular weight of 514.97 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(hydroxymethyl)-4-pyridinyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indazole-6-carboxamide is sourced from PubChem (CID 162678357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).