5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide

C30H29N5O4 — CID 167075757

IUPAC5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)c1ccc(OC2CC2)c(-c2cccnc2)c1
InChIInChI=1S/C30H29N5O4/c1-34(19-28(36)35-18-22(14-24(35)16-31)29(37)33-23-7-3-2-4-8-23)30(38)20-9-12-27(39-25-10-11-25)26(15-20)21-6-5-13-32-17-21/h2-9,12-13,15,17,22,24-25H,10-11,14,18-19H2,1H3,(H,33,37)
InChIKeySDOAMHPGFBKPMU-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.74
Rot. Bonds8

About 5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide

5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide (PubChem CID 167075757) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is 5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
PubChem CID167075757
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)c1ccc(OC2CC2)c(-c2cccnc2)c1
InChIInChI=1S/C30H29N5O4/c1-34(19-28(36)35-18-22(14-24(35)16-31)29(37)33-23-7-3-2-4-8-23)30(38)20-9-12-27(39-25-10-11-25)26(15-20)21-6-5-13-32-17-21/h2-9,12-13,15,17,22,24-25H,10-11,14,18-19H2,1H3,(H,33,37)
InChIKeySDOAMHPGFBKPMU-UHFFFAOYSA-N
XLogP3.74
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of 5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide (CID 167075757) is 5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for 5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for 5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide is CN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)c1ccc(OC2CC2)c(-c2cccnc2)c1.
What is the InChIKey of 5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is SDOAMHPGFBKPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-34(19-28(36)35-18-22(14-24(35)16-31)29(37)33-23-7-3-2-4-8-23)30(38)20-9-12-27(39-25-10-11-25)26(15-20)21-6-5-13-32-17-21/h2-9,12-13,15,17,22,24-25H,10-11,14,18-19H2,1H3,(H,33,37).
What are the key properties of 5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167075757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).