(3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide

C22H17F3N6O — CID 155514037

IUPAC(3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccnc4F)cc3[nH]2)c1)N1CC[C@@H](F)C1
InChIInChI=1S/C22H17F3N6O/c23-13-5-7-31(11-13)22(32)28-14-3-4-17(24)16(9-14)20-29-18-8-12(10-27-21(18)30-20)15-2-1-6-26-19(15)25/h1-4,6,8-10,13H,5,7,11H2,(H,28,32)(H,27,29,30)/t13-/m1/s1
InChIKeyWOAKUXZDTFPGFS-CYBMUJFWSA-N
MW438.41 g/mol
LogP4.54
Rot. Bonds3

About (3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide

(3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 155514037) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is (3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID155514037
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name(3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccnc4F)cc3[nH]2)c1)N1CC[C@@H](F)C1
InChIInChI=1S/C22H17F3N6O/c23-13-5-7-31(11-13)22(32)28-14-3-4-17(24)16(9-14)20-29-18-8-12(10-27-21(18)30-20)15-2-1-6-26-19(15)25/h1-4,6,8-10,13H,5,7,11H2,(H,28,32)(H,27,29,30)/t13-/m1/s1
InChIKeyWOAKUXZDTFPGFS-CYBMUJFWSA-N
XLogP4.54
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide (CID 155514037) is (3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccnc4F)cc3[nH]2)c1)N1CC[C@@H](F)C1.
What is the InChIKey of (3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is WOAKUXZDTFPGFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H17F3N6O/c23-13-5-7-31(11-13)22(32)28-14-3-4-17(24)16(9-14)20-29-18-8-12(10-27-21(18)30-20)15-2-1-6-26-19(15)25/h1-4,6,8-10,13H,5,7,11H2,(H,28,32)(H,27,29,30)/t13-/m1/s1.
What are the key properties of (3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
(3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-fluoro-N-[4-fluoro-3-[6-(2-fluoro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155514037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).