N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

C20H20ClF2N5O2 — CID 135258178

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCN(C)[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C#N)C1
InChIInChI=1S/C20H20ClF2N5O2/c1-27(2)16-7-8-28(12-16)18-13(10-24)9-14(11-25-18)19(29)26-15-3-5-17(6-4-15)30-20(21,22)23/h3-6,9,11,16H,7-8,12H2,1-2H3,(H,26,29)/t16-/m1/s1
InChIKeyDBAKQLHIFFSQLD-MRXNPFEDSA-N
MW435.86 g/mol
LogP3.51
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 135258178) has the molecular formula C20H20ClF2N5O2 and a molecular weight of 435.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID135258178
Molecular FormulaC20H20ClF2N5O2
Molecular Weight435.86 g/mol
Exact Mass435.13
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCN(C)[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C#N)C1
InChIInChI=1S/C20H20ClF2N5O2/c1-27(2)16-7-8-28(12-16)18-13(10-24)9-14(11-25-18)19(29)26-15-3-5-17(6-4-15)30-20(21,22)23/h3-6,9,11,16H,7-8,12H2,1-2H3,(H,26,29)/t16-/m1/s1
InChIKeyDBAKQLHIFFSQLD-MRXNPFEDSA-N
XLogP3.51
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 135258178) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is CN(C)[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C#N)C1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is DBAKQLHIFFSQLD-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20ClF2N5O2/c1-27(2)16-7-8-28(12-16)18-13(10-24)9-14(11-25-18)19(29)26-15-3-5-17(6-4-15)30-20(21,22)23/h3-6,9,11,16H,7-8,12H2,1-2H3,(H,26,29)/t16-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 435.86 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 135258178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).