(6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide

C25H29F4N3O5S — CID 164550806

IUPAC(6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide
SMILESC[C@]1(NC(=O)[C@H]2Cc3c(c(-c4cccc(OC(F)F)c4)nn3C3CCOCC3)C(F)(F)C2)CCS(=O)(=O)C1
InChIInChI=1S/C25H29F4N3O5S/c1-24(7-10-38(34,35)14-24)30-22(33)16-12-19-20(25(28,29)13-16)21(31-32(19)17-5-8-36-9-6-17)15-3-2-4-18(11-15)37-23(26)27/h2-4,11,16-17,23H,5-10,12-14H2,1H3,(H,30,33)/t16-,24-/m0/s1
InChIKeySNIRBEXRGGMDBI-FYSMJZIKSA-N
MW559.58 g/mol
LogP3.85
Rot. Bonds6

About (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide

(6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide (PubChem CID 164550806) has the molecular formula C25H29F4N3O5S and a molecular weight of 559.58 g/mol. Its IUPAC name is (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide
PubChem CID164550806
Molecular FormulaC25H29F4N3O5S
Molecular Weight559.58 g/mol
Exact Mass559.18
IUPAC Name(6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide
SMILESC[C@]1(NC(=O)[C@H]2Cc3c(c(-c4cccc(OC(F)F)c4)nn3C3CCOCC3)C(F)(F)C2)CCS(=O)(=O)C1
InChIInChI=1S/C25H29F4N3O5S/c1-24(7-10-38(34,35)14-24)30-22(33)16-12-19-20(25(28,29)13-16)21(31-32(19)17-5-8-36-9-6-17)15-3-2-4-18(11-15)37-23(26)27/h2-4,11,16-17,23H,5-10,12-14H2,1H3,(H,30,33)/t16-,24-/m0/s1
InChIKeySNIRBEXRGGMDBI-FYSMJZIKSA-N
XLogP3.85
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide?
The IUPAC name of (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide (CID 164550806) is (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide.
What is the SMILES notation for (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide?
The canonical SMILES for (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide is C[C@]1(NC(=O)[C@H]2Cc3c(c(-c4cccc(OC(F)F)c4)nn3C3CCOCC3)C(F)(F)C2)CCS(=O)(=O)C1.
What is the InChIKey of (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide?
The InChIKey is SNIRBEXRGGMDBI-FYSMJZIKSA-N. The full InChI is InChI=1S/C25H29F4N3O5S/c1-24(7-10-38(34,35)14-24)30-22(33)16-12-19-20(25(28,29)13-16)21(31-32(19)17-5-8-36-9-6-17)15-3-2-4-18(11-15)37-23(26)27/h2-4,11,16-17,23H,5-10,12-14H2,1H3,(H,30,33)/t16-,24-/m0/s1.
What are the key properties of (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide?
(6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide has a molecular weight of 559.58 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[3-(difluoromethoxy)phenyl]-4,4-difluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)-6,7-dihydro-5H-indazole-6-carboxamide is sourced from PubChem (CID 164550806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).