1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide

C25H20F4N4O3S — CID 162678376

IUPAC1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4ccnc(C(F)(F)F)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H20F4N4O3S/c1-24(9-11-37(35,36)14-24)31-23(34)16-2-7-19-20(12-16)33(18-5-3-17(26)4-6-18)32-22(19)15-8-10-30-21(13-15)25(27,28)29/h2-8,10,12-13H,9,11,14H2,1H3,(H,31,34)/t24-/m1/s1
InChIKeyAXFIGZXAWWFJIN-XMMPIXPASA-N
MW532.52 g/mol
LogP4.55
Rot. Bonds4

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

1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide (PubChem CID 162678376) has the molecular formula C25H20F4N4O3S and a molecular weight of 532.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide
PubChem CID162678376
Molecular FormulaC25H20F4N4O3S
Molecular Weight532.52 g/mol
Exact Mass532.12
IUPAC Name1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4ccnc(C(F)(F)F)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H20F4N4O3S/c1-24(9-11-37(35,36)14-24)31-23(34)16-2-7-19-20(12-16)33(18-5-3-17(26)4-6-18)32-22(19)15-8-10-30-21(13-15)25(27,28)29/h2-8,10,12-13H,9,11,14H2,1H3,(H,31,34)/t24-/m1/s1
InChIKeyAXFIGZXAWWFJIN-XMMPIXPASA-N
XLogP4.55
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide (CID 162678376) is 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide is C[C@@]1(NC(=O)c2ccc3c(-c4ccnc(C(F)(F)F)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide?
The InChIKey is AXFIGZXAWWFJIN-XMMPIXPASA-N. The full InChI is InChI=1S/C25H20F4N4O3S/c1-24(9-11-37(35,36)14-24)31-23(34)16-2-7-19-20(12-16)33(18-5-3-17(26)4-6-18)32-22(19)15-8-10-30-21(13-15)25(27,28)29/h2-8,10,12-13H,9,11,14H2,1H3,(H,31,34)/t24-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide?
1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide has a molecular weight of 532.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]indazole-6-carboxamide is sourced from PubChem (CID 162678376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).