N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide

C29H34N4O4 — CID 157053330

About N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide

N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide (PubChem CID 157053330) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide
• PubChem CID: 157053330
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(C(=O)C[C@@H](C)c2ccc(OC3CCN(c4ccnc(OC(C)C)c4)C3)cc2)ccn1
• InChI: InChI=1S/C29H34N4O4/c1-19(2)36-29-17-24(10-13-31-29)33-14-11-26(18-33)37-25-7-5-22(6-8-25)20(3)15-27(35)23-9-12-30-28(16-23)32-21(4)34/h5-10,12-13,16-17,19-20,26H,11,14-15,18H2,1-4H3,(H,30,32,34)/t20-,26?/m1/s1
• InChIKey: AALSCPHDLLUBAB-TUHVGIAZSA-N
• XLogP: 5.26
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide (CID 157053330) is N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(C(=O)C[C@@H](C)c2ccc(OC3CCN(c4ccnc(OC(C)C)c4)C3)cc2)ccn1.

What is the InChIKey of N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide?

The InChIKey is AALSCPHDLLUBAB-TUHVGIAZSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-19(2)36-29-17-24(10-13-31-29)33-14-11-26(18-33)37-25-7-5-22(6-8-25)20(3)15-27(35)23-9-12-30-28(16-23)32-21(4)34/h5-10,12-13,16-17,19-20,26H,11,14-15,18H2,1-4H3,(H,30,32,34)/t20-,26?/m1/s1.

What are the key properties of N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide?

N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide has a molecular weight of 502.62 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanoyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 157053330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).