7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H23F2N5O2S — CID 129220393

IUPAC7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1ccc(-c2cccc(F)c2F)cc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23
InChIInChI=1S/C27H23F2N5O2S/c1-14-7-8-15(17-5-2-6-18(28)22(17)29)12-20(14)34-19-9-11-31-26-21(19)23(33-27(34)36)24(37-26)25(35)32-16-4-3-10-30-13-16/h2,5-9,11-12,16,30H,3-4,10,13H2,1H3,(H,32,35)(H,33,36)/t16-/m1/s1
InChIKeyFALUYVNTQDZUFM-MRXNPFEDSA-N
MW519.58 g/mol
LogP5.72
Rot. Bonds4

About 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220393) has the molecular formula C27H23F2N5O2S and a molecular weight of 519.58 g/mol. Its IUPAC name is 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129220393
Molecular FormulaC27H23F2N5O2S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1ccc(-c2cccc(F)c2F)cc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23
InChIInChI=1S/C27H23F2N5O2S/c1-14-7-8-15(17-5-2-6-18(28)22(17)29)12-20(14)34-19-9-11-31-26-21(19)23(33-27(34)36)24(37-26)25(35)32-16-4-3-10-30-13-16/h2,5-9,11-12,16,30H,3-4,10,13H2,1H3,(H,32,35)(H,33,36)/t16-/m1/s1
InChIKeyFALUYVNTQDZUFM-MRXNPFEDSA-N
XLogP5.72
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220393) is 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1ccc(-c2cccc(F)c2F)cc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23.
What is the InChIKey of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is FALUYVNTQDZUFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23F2N5O2S/c1-14-7-8-15(17-5-2-6-18(28)22(17)29)12-20(14)34-19-9-11-31-26-21(19)23(33-27(34)36)24(37-26)25(35)32-16-4-3-10-30-13-16/h2,5-9,11-12,16,30H,3-4,10,13H2,1H3,(H,32,35)(H,33,36)/t16-/m1/s1.
What are the key properties of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 5.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).