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

C22H18F2N4O2 — CID 90286316

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone
SMILESO=C(c1ccnc2[nH]ccc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2/c23-22(24)9-12-28(21(29)16-8-11-26-20-15(16)7-10-25-20)13-18(22)30-19-6-5-14-3-1-2-4-17(14)27-19/h1-8,10-11,18H,9,12-13H2,(H,25,26)/t18-/m0/s1
InChIKeyLWHCPVBTBFAYDP-SFHVURJKSA-N
MW408.41 g/mol
LogP4.04
Rot. Bonds3

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

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone (PubChem CID 90286316) 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-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone
PubChem CID90286316
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-b]pyridin-4-yl)methanone
SMILESO=C(c1ccnc2[nH]ccc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2/c23-22(24)9-12-28(21(29)16-8-11-26-20-15(16)7-10-25-20)13-18(22)30-19-6-5-14-3-1-2-4-17(14)27-19/h1-8,10-11,18H,9,12-13H2,(H,25,26)/t18-/m0/s1
InChIKeyLWHCPVBTBFAYDP-SFHVURJKSA-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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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone (CID 90286316) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone is O=C(c1ccnc2[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-b]pyridin-4-yl)methanone?
The InChIKey is LWHCPVBTBFAYDP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c23-22(24)9-12-28(21(29)16-8-11-26-20-15(16)7-10-25-20)13-18(22)30-19-6-5-14-3-1-2-4-17(14)27-19/h1-8,10-11,18H,9,12-13H2,(H,25,26)/t18-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]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-b]pyridin-4-yl)methanone is sourced from PubChem (CID 90286316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).