2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C54H72F2N4O11S2 — CID 158687823

About 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 158687823) has the molecular formula C54H72F2N4O11S2 and a molecular weight of 1055.32 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

• Compound Name: 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
• PubChem CID: 158687823
• Molecular Formula: C54H72F2N4O11S2
• Molecular Weight: 1055.32 g/mol
• Exact Mass: 1054.46
• IUPAC Name: 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
• SMILES: CC1(C)[C@H]2CC[C@]1(CS(N)(=O)=O)[C@H](O)C2.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)C[C@@]23CC[C@@H](C[C@H]2O)C3(C)C)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1
• InChI: InChI=1S/C27H35FN2O5S.C17H18FNO3.C10H19NO3S/c1-16(2)20-12-19(28)13-21(17-7-9-29-25(10-17)35-5)22(20)14-24(32)30-36(33,34)15-27-8-6-18(11-23(27)31)26(27,3)4;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h7,9-10,12-13,16,18,23,31H,6,8,11,14-15H2,1-5H3,(H,30,32);4-8,10H,9H2,1-3H3,(H,20,21);7-8,12H,3-6H2,1-2H3,(H2,11,13,14)/t18-,23+,27-;;7-,8+,10-/m0.0/s1
• InChIKey: IFYQKEVUDDXNBC-DOQZFUEISA-N
• XLogP: 8.30
• TPSA: 245.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.32
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?

The IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 158687823) is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

What is the SMILES notation for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?

The canonical SMILES for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CC1(C)[C@H]2CC[C@]1(CS(N)(=O)=O)[C@H](O)C2.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)C[C@@]23CC[C@@H](C[C@H]2O)C3(C)C)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.

What is the InChIKey of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?

The InChIKey is IFYQKEVUDDXNBC-DOQZFUEISA-N. The full InChI is InChI=1S/C27H35FN2O5S.C17H18FNO3.C10H19NO3S/c1-16(2)20-12-19(28)13-21(17-7-9-29-25(10-17)35-5)22(20)14-24(32)30-36(33,34)15-27-8-6-18(11-23(27)31)26(27,3)4;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h7,9-10,12-13,16,18,23,31H,6,8,11,14-15H2,1-5H3,(H,30,32);4-8,10H,9H2,1-3H3,(H,20,21);7-8,12H,3-6H2,1-2H3,(H2,11,13,14)/t18-,23+,27-;;7-,8+,10-/m0.0/s1.

What are the key properties of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?

2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 1055.32 g/mol, XLogP of 8.30, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]acetamide;[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 158687823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).