[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone

C22H18F2N4O2 — CID 77107393

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone
SMILESO=C(c1cncc2[nH]ccc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2/c23-22(24)8-10-28(21(29)16-11-25-12-18-15(16)7-9-26-18)13-19(22)30-20-6-5-14-3-1-2-4-17(14)27-20/h1-7,9,11-12,19,26H,8,10,13H2/t19-/m0/s1
InChIKeyWQMFJXHQKZJCOW-IBGZPJMESA-N
MW408.41 g/mol
LogP4.04
Rot. Bonds3

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone (PubChem CID 77107393) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone
PubChem CID77107393
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone
SMILESO=C(c1cncc2[nH]ccc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2/c23-22(24)8-10-28(21(29)16-11-25-12-18-15(16)7-9-26-18)13-19(22)30-20-6-5-14-3-1-2-4-17(14)27-20/h1-7,9,11-12,19,26H,8,10,13H2/t19-/m0/s1
InChIKeyWQMFJXHQKZJCOW-IBGZPJMESA-N
XLogP4.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280154
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyridyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280158
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280185
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methoxy-2-pyridyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280186
2-[5-(2-Methoxyethoxy)pyridin-3-Yl]-8,9,10,11-Tetrahydro-7h-Pyrido[3',4':4,5]pyrrolo[2,3-F]isoquinolin-7-One
CID 25066416
N-(6-phenoxypyridin-3-yl)-1H-indole-3-carboxamide
CID 44250365
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
CID 90286489
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 90298273
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indol-4-yl)methanone
CID 90298431
(3Z)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-2-one
CID 155321377
(3Z)-6-fluoro-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylidene)-1H-indol-2-one
CID 155321569
N-[2-(diethylamino)ethyl]-5-[(Z)-[6-fluoro-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 155321663

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone (CID 77107393) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone is O=C(c1cncc2[nH]ccc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone?
The InChIKey is WQMFJXHQKZJCOW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18F2N4O2/c23-22(24)8-10-28(21(29)16-11-25-12-18-15(16)7-9-26-18)13-19(22)30-20-6-5-14-3-1-2-4-17(14)27-20/h1-7,9,11-12,19,26H,8,10,13H2/t19-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone has a molecular weight of 408.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone is sourced from PubChem (CID 77107393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).