N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H30N4O3 — CID 91668940

IUPACN-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(OCC(C)C)ncc3C#N)C2)cc1
InChIInChI=1S/C24H30N4O3/c1-16(2)15-30-24-11-23(20(12-25)13-26-24)28-10-9-22(14-28)31-21-7-5-19(6-8-21)17(3)27-18(4)29/h5-8,11,13,16-17,22H,9-10,14-15H2,1-4H3,(H,27,29)/t17-,22+/m0/s1
InChIKeyBLSPXZJXPDQYAP-HTAPYJJXSA-N
MW422.53 g/mol
LogP3.84
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668940) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668940
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(OCC(C)C)ncc3C#N)C2)cc1
InChIInChI=1S/C24H30N4O3/c1-16(2)15-30-24-11-23(20(12-25)13-26-24)28-10-9-22(14-28)31-21-7-5-19(6-8-21)17(3)27-18(4)29/h5-8,11,13,16-17,22H,9-10,14-15H2,1-4H3,(H,27,29)/t17-,22+/m0/s1
InChIKeyBLSPXZJXPDQYAP-HTAPYJJXSA-N
XLogP3.84
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668940) is N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(OCC(C)C)ncc3C#N)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is BLSPXZJXPDQYAP-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-16(2)15-30-24-11-23(20(12-25)13-26-24)28-10-9-22(14-28)31-21-7-5-19(6-8-21)17(3)27-18(4)29/h5-8,11,13,16-17,22H,9-10,14-15H2,1-4H3,(H,27,29)/t17-,22+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-cyano-2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).