(2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide

C34H35F2N5O5 — CID 146858956

About (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide

(2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide (PubChem CID 146858956) has the molecular formula C34H35F2N5O5 and a molecular weight of 631.68 g/mol. Its IUPAC name is (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide
• PubChem CID: 146858956
• Molecular Formula: C34H35F2N5O5
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.26
• IUPAC Name: (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide
• SMILES: CCNC(=O)CC[C@H](NC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Cc4cc(C)ccc4F)ccc3F)ccn2)c1)C(=O)NCC
• InChI: InChI=1S/C34H35F2N5O5/c1-4-37-32(43)11-10-27(34(45)38-5-2)41-33(44)23-15-28(40-19-23)29-18-24(12-13-39-29)46-31-17-21(7-9-26(31)36)30(42)16-22-14-20(3)6-8-25(22)35/h6-9,12-15,17-19,27,40H,4-5,10-11,16H2,1-3H3,(H,37,43)(H,38,45)(H,41,44)/t27-/m0/s1
• InChIKey: SKDWJSBZIUWSAO-MHZLTWQESA-N
• XLogP: 5.03
• TPSA: 142.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide?

The IUPAC name of (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide (CID 146858956) is (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide?

The canonical SMILES for (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide is CCNC(=O)CC[C@H](NC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Cc4cc(C)ccc4F)ccc3F)ccn2)c1)C(=O)NCC.

What is the InChIKey of (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide?

The InChIKey is SKDWJSBZIUWSAO-MHZLTWQESA-N. The full InChI is InChI=1S/C34H35F2N5O5/c1-4-37-32(43)11-10-27(34(45)38-5-2)41-33(44)23-15-28(40-19-23)29-18-24(12-13-39-29)46-31-17-21(7-9-26(31)36)30(42)16-22-14-20(3)6-8-25(22)35/h6-9,12-15,17-19,27,40H,4-5,10-11,16H2,1-3H3,(H,37,43)(H,38,45)(H,41,44)/t27-/m0/s1.

What are the key properties of (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide?

(2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide has a molecular weight of 631.68 g/mol, XLogP of 5.03, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide is sourced from PubChem (CID 146858956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).