1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide

C25H29F2N3O5S — CID 163200687

IUPAC1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
SMILESCC(F)(F)COc1ccnc(N2C(=O)C(C)(C)c3cc(C(=O)NC4(C)CCS(=O)(=O)CC4)ccc32)c1
InChIInChI=1S/C25H29F2N3O5S/c1-23(2)18-13-16(21(31)29-24(3)8-11-36(33,34)12-9-24)5-6-19(18)30(22(23)32)20-14-17(7-10-28-20)35-15-25(4,26)27/h5-7,10,13-14H,8-9,11-12,15H2,1-4H3,(H,29,31)
InChIKeyYHVAEEPQUOECQF-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.77
Rot. Bonds6

About 1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide

1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide (PubChem CID 163200687) has the molecular formula C25H29F2N3O5S and a molecular weight of 521.59 g/mol. Its IUPAC name is 1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide.

Molecular Properties

Compound Name1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
PubChem CID163200687
Molecular FormulaC25H29F2N3O5S
Molecular Weight521.59 g/mol
Exact Mass521.18
IUPAC Name1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
SMILESCC(F)(F)COc1ccnc(N2C(=O)C(C)(C)c3cc(C(=O)NC4(C)CCS(=O)(=O)CC4)ccc32)c1
InChIInChI=1S/C25H29F2N3O5S/c1-23(2)18-13-16(21(31)29-24(3)8-11-36(33,34)12-9-24)5-6-19(18)30(22(23)32)20-14-17(7-10-28-20)35-15-25(4,26)27/h5-7,10,13-14H,8-9,11-12,15H2,1-4H3,(H,29,31)
InChIKeyYHVAEEPQUOECQF-UHFFFAOYSA-N
XLogP3.77
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The IUPAC name of 1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide (CID 163200687) is 1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide.
What is the SMILES notation for 1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The canonical SMILES for 1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide is CC(F)(F)COc1ccnc(N2C(=O)C(C)(C)c3cc(C(=O)NC4(C)CCS(=O)(=O)CC4)ccc32)c1.
What is the InChIKey of 1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The InChIKey is YHVAEEPQUOECQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O5S/c1-23(2)18-13-16(21(31)29-24(3)8-11-36(33,34)12-9-24)5-6-19(18)30(22(23)32)20-14-17(7-10-28-20)35-15-25(4,26)27/h5-7,10,13-14H,8-9,11-12,15H2,1-4H3,(H,29,31).
What are the key properties of 1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoropropoxy)-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide is sourced from PubChem (CID 163200687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).