N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide

C24H19ClF3N5O2 — CID 118919313

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc(F)cnc2C#N)C1
InChIInChI=1S/C24H19ClF3N5O2/c1-14-6-7-33(13-14)22-20(19-9-16(26)12-30-21(19)10-29)8-15(11-31-22)23(34)32-17-2-4-18(5-3-17)35-24(25,27)28/h2-5,8-9,11-12,14H,6-7,13H2,1H3,(H,32,34)/t14-/m1/s1
InChIKeyZMNUUBKSBHSKJN-CQSZACIVSA-N
MW501.90 g/mol
LogP5.42
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118919313) has the molecular formula C24H19ClF3N5O2 and a molecular weight of 501.90 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118919313
Molecular FormulaC24H19ClF3N5O2
Molecular Weight501.90 g/mol
Exact Mass501.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc(F)cnc2C#N)C1
InChIInChI=1S/C24H19ClF3N5O2/c1-14-6-7-33(13-14)22-20(19-9-16(26)12-30-21(19)10-29)8-15(11-31-22)23(34)32-17-2-4-18(5-3-17)35-24(25,27)28/h2-5,8-9,11-12,14H,6-7,13H2,1H3,(H,32,34)/t14-/m1/s1
InChIKeyZMNUUBKSBHSKJN-CQSZACIVSA-N
XLogP5.42
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.90
LogP ≤ 55.42
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-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 118919313) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc(F)cnc2C#N)C1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is ZMNUUBKSBHSKJN-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2/c1-14-6-7-33(13-14)22-20(19-9-16(26)12-30-21(19)10-29)8-15(11-31-22)23(34)32-17-2-4-18(5-3-17)35-24(25,27)28/h2-5,8-9,11-12,14H,6-7,13H2,1H3,(H,32,34)/t14-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 501.90 g/mol, XLogP of 5.42, 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-(2-cyano-5-fluoro-3-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118919313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).