3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

C25H21F3N4O4S — CID 162678348

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cn4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H21F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-5-7-19-20(12-16)32(21-8-6-17(26)13-29-21)31-22(19)15-3-2-4-18(11-15)36-24(27)28/h2-8,11-13,24H,9-10,14H2,1H3,(H,30,33)/t25-/m1/s1
InChIKeyNKGNVRFBFMKXKW-RUZDIDTESA-N
MW530.53 g/mol
LogP4.14
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (PubChem CID 162678348) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
PubChem CID162678348
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cn4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H21F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-5-7-19-20(12-16)32(21-8-6-17(26)13-29-21)31-22(19)15-3-2-4-18(11-15)36-24(27)28/h2-8,11-13,24H,9-10,14H2,1H3,(H,30,33)/t25-/m1/s1
InChIKeyNKGNVRFBFMKXKW-RUZDIDTESA-N
XLogP4.14
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 11527479
CID 11527479
CID 46911020
CID 46911020
CID 46911021
CID 46911021
CID 46911181
CID 46911181
CID 71280539
CID 71280539
CID 139369662
CID 139369662
CID 156600947
CID 156600947
CID 156600948
CID 156600948
CID 156600960
CID 156600960
CID 71459489
CID 71459489
CID 46910963
CID 46910963
CID 71247690
CID 71247690

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (CID 162678348) is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is C[C@@]1(NC(=O)c2ccc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cn4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The InChIKey is NKGNVRFBFMKXKW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-5-7-19-20(12-16)32(21-8-6-17(26)13-29-21)31-22(19)15-3-2-4-18(11-15)36-24(27)28/h2-8,11-13,24H,9-10,14H2,1H3,(H,30,33)/t25-/m1/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 162678348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).