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

C27H32N4O3 — CID 126654198

IUPAC2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)pyridine-3-carboxamide
SMILESCCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(OC)cc3)cnc2N)ccc1C
InChIInChI=1S/C27H32N4O3/c1-4-19-11-18(6-5-17(19)2)16-34-25-15-29-14-24(25)31-27(32)23-12-21(13-30-26(23)28)20-7-9-22(33-3)10-8-20/h5-13,24-25,29H,4,14-16H2,1-3H3,(H2,28,30)(H,31,32)/t24-,25-/m0/s1
InChIKeyJZFZUAIOIPIQEB-DQEYMECFSA-N
MW460.58 g/mol
LogP3.50
Rot. Bonds8

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

2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)pyridine-3-carboxamide (PubChem CID 126654198) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)pyridine-3-carboxamide
PubChem CID126654198
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)pyridine-3-carboxamide
SMILESCCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(OC)cc3)cnc2N)ccc1C
InChIInChI=1S/C27H32N4O3/c1-4-19-11-18(6-5-17(19)2)16-34-25-15-29-14-24(25)31-27(32)23-12-21(13-30-26(23)28)20-7-9-22(33-3)10-8-20/h5-13,24-25,29H,4,14-16H2,1-3H3,(H2,28,30)(H,31,32)/t24-,25-/m0/s1
InChIKeyJZFZUAIOIPIQEB-DQEYMECFSA-N
XLogP3.50
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.50
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-methoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)pyridine-3-carboxamide (CID 126654198) is 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)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-methoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)pyridine-3-carboxamide is CCc1cc(CO[C@H]2CNC[C@@H]2NC(=O)c2cc(-c3ccc(OC)cc3)cnc2N)ccc1C.
What is the InChIKey of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)pyridine-3-carboxamide?
The InChIKey is JZFZUAIOIPIQEB-DQEYMECFSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-4-19-11-18(6-5-17(19)2)16-34-25-15-29-14-24(25)31-27(32)23-12-21(13-30-26(23)28)20-7-9-22(33-3)10-8-20/h5-13,24-25,29H,4,14-16H2,1-3H3,(H2,28,30)(H,31,32)/t24-,25-/m0/s1.
What are the key properties of 2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)pyridine-3-carboxamide?
2-amino-N-[(3S,4S)-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidin-3-yl]-5-(4-methoxyphenyl)pyridine-3-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.50, 8 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-methoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 126654198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).