(3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol

C30H35F3N4O3 — CID 146701365

About (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol

(3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol (PubChem CID 146701365) has the molecular formula C30H35F3N4O3 and a molecular weight of 556.63 g/mol. Its IUPAC name is (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol
• PubChem CID: 146701365
• Molecular Formula: C30H35F3N4O3
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.27
• IUPAC Name: (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol
• SMILES: COC1(c2cc(F)c(-c3nc(CCc4cnccc4N4C[C@@H](N)[C@H](O)[C@@H](C)C4)ccc3F)c(F)c2)CCOCC1
• InChI: InChI=1S/C30H35F3N4O3/c1-18-16-37(17-25(34)29(18)38)26-7-10-35-15-19(26)3-4-21-5-6-22(31)28(36-21)27-23(32)13-20(14-24(27)33)30(39-2)8-11-40-12-9-30/h5-7,10,13-15,18,25,29,38H,3-4,8-9,11-12,16-17,34H2,1-2H3/t18-,25+,29+/m0/s1
• InChIKey: QVBRGFQXAJFJQP-MATGHHGYSA-N
• XLogP: 4.14
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol?

The IUPAC name of (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol (CID 146701365) is (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol.

What is the SMILES notation for (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol?

The canonical SMILES for (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol is COC1(c2cc(F)c(-c3nc(CCc4cnccc4N4C[C@@H](N)[C@H](O)[C@@H](C)C4)ccc3F)c(F)c2)CCOCC1.

What is the InChIKey of (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol?

The InChIKey is QVBRGFQXAJFJQP-MATGHHGYSA-N. The full InChI is InChI=1S/C30H35F3N4O3/c1-18-16-37(17-25(34)29(18)38)26-7-10-35-15-19(26)3-4-21-5-6-22(31)28(36-21)27-23(32)13-20(14-24(27)33)30(39-2)8-11-40-12-9-30/h5-7,10,13-15,18,25,29,38H,3-4,8-9,11-12,16-17,34H2,1-2H3/t18-,25+,29+/m0/s1.

What are the key properties of (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol?

(3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol has a molecular weight of 556.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-3-amino-1-[3-[2-[6-[2,6-difluoro-4-(4-methoxyoxan-4-yl)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-4-ol is sourced from PubChem (CID 146701365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).