2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide

C32H34N4O3 — CID 126644493

IUPAC2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide
SMILESCCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(Oc4ccccc4)cc3)cnc2N)ccc1C
InChIInChI=1S/C32H34N4O3/c1-3-23-15-22(10-9-21(23)2)20-38-30-19-34-18-29(30)36-32(37)28-16-25(17-35-31(28)33)24-11-13-27(14-12-24)39-26-7-5-4-6-8-26/h4-17,29-30,34H,3,18-20H2,1-2H3,(H2,33,35)(H,36,37)/t29-,30-/m0/s1
InChIKeyMYPUPNZFDCNJSA-KYJUHHDHSA-N
MW522.65 g/mol
LogP5.28
Rot. Bonds9

About 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide

2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide (PubChem CID 126644493) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide
PubChem CID126644493
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide
SMILESCCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(Oc4ccccc4)cc3)cnc2N)ccc1C
InChIInChI=1S/C32H34N4O3/c1-3-23-15-22(10-9-21(23)2)20-38-30-19-34-18-29(30)36-32(37)28-16-25(17-35-31(28)33)24-11-13-27(14-12-24)39-26-7-5-4-6-8-26/h4-17,29-30,34H,3,18-20H2,1-2H3,(H2,33,35)(H,36,37)/t29-,30-/m0/s1
InChIKeyMYPUPNZFDCNJSA-KYJUHHDHSA-N
XLogP5.28
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide (CID 126644493) is 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide is CCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(Oc4ccccc4)cc3)cnc2N)ccc1C.
What is the InChIKey of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide?
The InChIKey is MYPUPNZFDCNJSA-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-3-23-15-22(10-9-21(23)2)20-38-30-19-34-18-29(30)36-32(37)28-16-25(17-35-31(28)33)24-11-13-27(14-12-24)39-26-7-5-4-6-8-26/h4-17,29-30,34H,3,18-20H2,1-2H3,(H2,33,35)(H,36,37)/t29-,30-/m0/s1.
What are the key properties of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide?
2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 126644493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).