2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide

C33H34F3N5O3 — CID 167562667

About 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide

2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide (PubChem CID 167562667) has the molecular formula C33H34F3N5O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide
• PubChem CID: 167562667
• Molecular Formula: C33H34F3N5O3
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(O)cccc4F)c(F)c31)N1C[C@@H](C)CC[C@@H]1CN2CC(N)=O
• InChI: InChI=1S/C33H34F3N5O3/c1-16(2)28-29(18(4)10-11-38-28)41-30-20(12-22(35)26(27(30)36)25-21(34)6-5-7-23(25)42)31-32(33(41)44)39(15-24(37)43)14-19-9-8-17(3)13-40(19)31/h5-7,10-12,16-17,19,42H,8-9,13-15H2,1-4H3,(H2,37,43)/t17-,19+/m0/s1
• InChIKey: FVVCKSKVJUSZCR-PKOBYXMFSA-N
• XLogP: 5.52
• TPSA: 104.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide?

The IUPAC name of 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide (CID 167562667) is 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide.

What is the SMILES notation for 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide?

The canonical SMILES for 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide is Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(O)cccc4F)c(F)c31)N1C[C@@H](C)CC[C@@H]1CN2CC(N)=O.

What is the InChIKey of 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide?

The InChIKey is FVVCKSKVJUSZCR-PKOBYXMFSA-N. The full InChI is InChI=1S/C33H34F3N5O3/c1-16(2)28-29(18(4)10-11-38-28)41-30-20(12-22(35)26(27(30)36)25-21(34)6-5-7-23(25)42)31-32(33(41)44)39(15-24(37)43)14-19-9-8-17(3)13-40(19)31/h5-7,10-12,16-17,19,42H,8-9,13-15H2,1-4H3,(H2,37,43)/t17-,19+/m0/s1.

What are the key properties of 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide?

2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide has a molecular weight of 605.66 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide is sourced from PubChem (CID 167562667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).