(2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide

C30H33F3N4O2 — CID 118363001

About (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide

(2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide (PubChem CID 118363001) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
• PubChem CID: 118363001
• Molecular Formula: C30H33F3N4O2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.26
• IUPAC Name: (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
• SMILES: N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNCC2(CCCC2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C30H33F3N4O2/c31-21-7-3-19(4-8-21)27(20-5-9-22(32)10-6-20)28(34)29(38)37-26-17-35-16-25(33)24(26)12-11-23-15-36-18-30(39-23)13-1-2-14-30/h3-10,16-17,23,27-28,36H,1-2,11-15,18,34H2,(H,37,38)/t23-,28+/m1/s1
• InChIKey: SSTOXYVYZJRMQO-LXFBAYGMSA-N
• XLogP: 4.83
• TPSA: 89.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide (CID 118363001) is (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide is N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNCC2(CCCC2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?

The InChIKey is SSTOXYVYZJRMQO-LXFBAYGMSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c31-21-7-3-19(4-8-21)27(20-5-9-22(32)10-6-20)28(34)29(38)37-26-17-35-16-25(33)24(26)12-11-23-15-36-18-30(39-23)13-1-2-14-30/h3-10,16-17,23,27-28,36H,1-2,11-15,18,34H2,(H,37,38)/t23-,28+/m1/s1.

What are the key properties of (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide?

(2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide has a molecular weight of 538.61 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide is sourced from PubChem (CID 118363001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).