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

C33H36N4O3 — CID 126644588

IUPAC2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)pyridine-3-carboxamide
SMILESCCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)cnc2N)ccc1C
InChIInChI=1S/C33H36N4O3/c1-3-25-15-24(10-9-22(25)2)21-40-31-19-35-18-30(31)37-33(38)29-16-27(17-36-32(29)34)26-11-13-28(14-12-26)39-20-23-7-5-4-6-8-23/h4-17,30-31,35H,3,18-21H2,1-2H3,(H2,34,36)(H,37,38)/t30-,31-/m0/s1
InChIKeyNOWQREWVISHNOQ-CONSDPRKSA-N
MW536.68 g/mol
LogP5.07
Rot. Bonds10

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

2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)pyridine-3-carboxamide (PubChem CID 126644588) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)pyridine-3-carboxamide
PubChem CID126644588
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)pyridine-3-carboxamide
SMILESCCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)cnc2N)ccc1C
InChIInChI=1S/C33H36N4O3/c1-3-25-15-24(10-9-22(25)2)21-40-31-19-35-18-30(31)37-33(38)29-16-27(17-36-32(29)34)26-11-13-28(14-12-26)39-20-23-7-5-4-6-8-23/h4-17,30-31,35H,3,18-21H2,1-2H3,(H2,34,36)(H,37,38)/t30-,31-/m0/s1
InChIKeyNOWQREWVISHNOQ-CONSDPRKSA-N
XLogP5.07
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.07
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-phenylmethoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)pyridine-3-carboxamide (CID 126644588) is 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)pyridine-3-carboxamide is CCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)cnc2N)ccc1C.
What is the InChIKey of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)pyridine-3-carboxamide?
The InChIKey is NOWQREWVISHNOQ-CONSDPRKSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-3-25-15-24(10-9-22(25)2)21-40-31-19-35-18-30(31)37-33(38)29-16-27(17-36-32(29)34)26-11-13-28(14-12-26)39-20-23-7-5-4-6-8-23/h4-17,30-31,35H,3,18-21H2,1-2H3,(H2,34,36)(H,37,38)/t30-,31-/m0/s1.
What are the key properties of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)pyridine-3-carboxamide?
2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-phenylmethoxyphenyl)pyridine-3-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 5.07, 10 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-phenylmethoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 126644588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).