N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide

C24H21ClN4O2 — CID 143882249

IUPACN-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide
SMILESC[C@H]1[C@@H](NC(=O)c2ccc(Oc3ccccc3)nc2)CCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C24H21ClN4O2/c1-16-22(11-12-29(16)19-9-7-17(14-26)21(25)13-19)28-24(30)18-8-10-23(27-15-18)31-20-5-3-2-4-6-20/h2-10,13,15-16,22H,11-12H2,1H3,(H,28,30)/t16-,22-/m0/s1
InChIKeyXDVFMWFOQAYJSO-AOMKIAJQSA-N
MW432.91 g/mol
LogP4.80
Rot. Bonds5

About N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide

N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide (PubChem CID 143882249) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide
PubChem CID143882249
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC NameN-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide
SMILESC[C@H]1[C@@H](NC(=O)c2ccc(Oc3ccccc3)nc2)CCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C24H21ClN4O2/c1-16-22(11-12-29(16)19-9-7-17(14-26)21(25)13-19)28-24(30)18-8-10-23(27-15-18)31-20-5-3-2-4-6-20/h2-10,13,15-16,22H,11-12H2,1H3,(H,28,30)/t16-,22-/m0/s1
InChIKeyXDVFMWFOQAYJSO-AOMKIAJQSA-N
XLogP4.80
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide (CID 143882249) is N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide is C[C@H]1[C@@H](NC(=O)c2ccc(Oc3ccccc3)nc2)CCN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide?
The InChIKey is XDVFMWFOQAYJSO-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-16-22(11-12-29(16)19-9-7-17(14-26)21(25)13-19)28-24(30)18-8-10-23(27-15-18)31-20-5-3-2-4-6-20/h2-10,13,15-16,22H,11-12H2,1H3,(H,28,30)/t16-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide?
N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide is sourced from PubChem (CID 143882249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).