(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C35H39FN6O4S — CID 156639242

IUPAC(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCC(c4ccccn4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1
InChIInChI=1S/C35H39FN6O4S/c1-22(2)21-46-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)47(44,45)41-34(27)43/h5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43)/t23-,30?/m0/s1
InChIKeyICAHGGPOHPXPBH-IHOKFDBFSA-N
MW658.80 g/mol
LogP6.38
Rot. Bonds5

About (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 156639242) has the molecular formula C35H39FN6O4S and a molecular weight of 658.80 g/mol. Its IUPAC name is (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID156639242
Molecular FormulaC35H39FN6O4S
Molecular Weight658.80 g/mol
Exact Mass658.27
IUPAC Name(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCC(c4ccccn4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1
InChIInChI=1S/C35H39FN6O4S/c1-22(2)21-46-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)47(44,45)41-34(27)43/h5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43)/t23-,30?/m0/s1
InChIKeyICAHGGPOHPXPBH-IHOKFDBFSA-N
XLogP6.38
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Related Compounds

Olacaftor
CID 121250885
US10626112, Example 17
CID 122696004
US10626112, Example 18
CID 122696029
(18S)-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-20,20-dimethyl-10,10-dioxo-10lambda6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
CID 139399897
Preparation of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139399907
US11377438, Example 98
CID 146525769
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 172436663
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-methylazetidin-1-yl)pyridine-3-carboxamide
CID 121250415
N-(6-aminopyridin-2-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[2-methyl-5-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 121250426
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
CID 121250430
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250438
6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250457

Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 156639242) is (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC(C)COc1cc(F)cc(-c2ccc3c(n2)N2C[C@@H](CCC(c4ccccn4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)c1.
What is the InChIKey of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is ICAHGGPOHPXPBH-IHOKFDBFSA-N. The full InChI is InChI=1S/C35H39FN6O4S/c1-22(2)21-46-26-17-24(16-25(36)18-26)28-14-12-27-33(39-28)42-20-23(19-35(42,3)4)11-13-30(29-8-5-6-15-37-29)38-31-9-7-10-32(40-31)47(44,45)41-34(27)43/h5-10,12,14-18,22-23,30H,11,13,19-21H2,1-4H3,(H,38,40)(H,41,43)/t23-,30?/m0/s1.
What are the key properties of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 658.80 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 156639242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).