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

C27H31F2N3O5S — CID 163200690

IUPAC1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC3CC(F)(F)C3)ccn2)CCS(=O)(=O)CC1
InChIInChI=1S/C27H31F2N3O5S/c1-25(2)20-12-18(23(33)31-26(3)7-10-38(35,36)11-8-26)4-5-21(20)32(24(25)34)22-13-19(6-9-30-22)37-16-17-14-27(28,29)15-17/h4-6,9,12-13,17H,7-8,10-11,14-16H2,1-3H3,(H,31,33)
InChIKeyITZQWHLKTZYGAP-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.16
Rot. Bonds6

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

1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide (PubChem CID 163200690) has the molecular formula C27H31F2N3O5S and a molecular weight of 547.62 g/mol. Its IUPAC name is 1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
PubChem CID163200690
Molecular FormulaC27H31F2N3O5S
Molecular Weight547.62 g/mol
Exact Mass547.20
IUPAC Name1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC3CC(F)(F)C3)ccn2)CCS(=O)(=O)CC1
InChIInChI=1S/C27H31F2N3O5S/c1-25(2)20-12-18(23(33)31-26(3)7-10-38(35,36)11-8-26)4-5-21(20)32(24(25)34)22-13-19(6-9-30-22)37-16-17-14-27(28,29)15-17/h4-6,9,12-13,17H,7-8,10-11,14-16H2,1-3H3,(H,31,33)
InChIKeyITZQWHLKTZYGAP-UHFFFAOYSA-N
XLogP4.16
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The IUPAC name of 1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide (CID 163200690) is 1-[4-[(3,3-difluorocyclobutyl)methoxy]-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-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The canonical SMILES for 1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide is CC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC3CC(F)(F)C3)ccn2)CCS(=O)(=O)CC1.
What is the InChIKey of 1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
The InChIKey is ITZQWHLKTZYGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O5S/c1-25(2)20-12-18(23(33)31-26(3)7-10-38(35,36)11-8-26)4-5-21(20)32(24(25)34)22-13-19(6-9-30-22)37-16-17-14-27(28,29)15-17/h4-6,9,12-13,17H,7-8,10-11,14-16H2,1-3H3,(H,31,33).
What are the key properties of 1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide?
1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,3-difluorocyclobutyl)methoxy]-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide is sourced from PubChem (CID 163200690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).