3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide

C22H24F3IN6O — CID 170108597

IUPAC3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide
SMILESCC(C)(I)CNC(=O)c1ccn2c(-c3nc(N[C@@H]4CNCC[C@H]4F)c(F)cc3F)cnc2c1
InChIInChI=1S/C22H24F3IN6O/c1-22(2,26)11-29-21(33)12-4-6-32-17(10-28-18(32)7-12)19-14(24)8-15(25)20(31-19)30-16-9-27-5-3-13(16)23/h4,6-8,10,13,16,27H,3,5,9,11H2,1-2H3,(H,29,33)(H,30,31)/t13-,16-/m1/s1
InChIKeyPECGRRDCAOXRHN-CZUORRHYSA-N
MW572.37 g/mol
LogP3.73
Rot. Bonds6

About 3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide

3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide (PubChem CID 170108597) has the molecular formula C22H24F3IN6O and a molecular weight of 572.37 g/mol. Its IUPAC name is 3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide
PubChem CID170108597
Molecular FormulaC22H24F3IN6O
Molecular Weight572.37 g/mol
Exact Mass572.10
IUPAC Name3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide
SMILESCC(C)(I)CNC(=O)c1ccn2c(-c3nc(N[C@@H]4CNCC[C@H]4F)c(F)cc3F)cnc2c1
InChIInChI=1S/C22H24F3IN6O/c1-22(2,26)11-29-21(33)12-4-6-32-17(10-28-18(32)7-12)19-14(24)8-15(25)20(31-19)30-16-9-27-5-3-13(16)23/h4,6-8,10,13,16,27H,3,5,9,11H2,1-2H3,(H,29,33)(H,30,31)/t13-,16-/m1/s1
InChIKeyPECGRRDCAOXRHN-CZUORRHYSA-N
XLogP3.73
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.37
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide?
The IUPAC name of 3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide (CID 170108597) is 3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide.
What is the SMILES notation for 3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide?
The canonical SMILES for 3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide is CC(C)(I)CNC(=O)c1ccn2c(-c3nc(N[C@@H]4CNCC[C@H]4F)c(F)cc3F)cnc2c1.
What is the InChIKey of 3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide?
The InChIKey is PECGRRDCAOXRHN-CZUORRHYSA-N. The full InChI is InChI=1S/C22H24F3IN6O/c1-22(2,26)11-29-21(33)12-4-6-32-17(10-28-18(32)7-12)19-14(24)8-15(25)20(31-19)30-16-9-27-5-3-13(16)23/h4,6-8,10,13,16,27H,3,5,9,11H2,1-2H3,(H,29,33)(H,30,31)/t13-,16-/m1/s1.
What are the key properties of 3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide?
3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide has a molecular weight of 572.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-6-[[(3R,4R)-4-fluoropiperidin-3-yl]amino]-2-pyridinyl]-N-(2-iodo-2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide is sourced from PubChem (CID 170108597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).