4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide

C22H20F3N3O3 — CID 53307724

IUPAC4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(C(F)F)nc2)c2cccc(F)c2n1
InChIInChI=1S/C22H20F3N3O3/c23-15-3-1-2-14-13(8-12-4-5-17(21(24)25)26-10-12)9-18(27-20(14)15)22(30)28-16-6-7-31-11-19(16)29/h1-5,9-10,16,19,21,29H,6-8,11H2,(H,28,30)/t16-,19-/m0/s1
InChIKeyUPGOSDNXZXICPI-LPHOPBHVSA-N
MW431.41 g/mol
LogP3.18
Rot. Bonds5

About 4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide

4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide (PubChem CID 53307724) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide
PubChem CID53307724
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(C(F)F)nc2)c2cccc(F)c2n1
InChIInChI=1S/C22H20F3N3O3/c23-15-3-1-2-14-13(8-12-4-5-17(21(24)25)26-10-12)9-18(27-20(14)15)22(30)28-16-6-7-31-11-19(16)29/h1-5,9-10,16,19,21,29H,6-8,11H2,(H,28,30)/t16-,19-/m0/s1
InChIKeyUPGOSDNXZXICPI-LPHOPBHVSA-N
XLogP3.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide?
The IUPAC name of 4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide (CID 53307724) is 4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide.
What is the SMILES notation for 4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide?
The canonical SMILES for 4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide is O=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(C(F)F)nc2)c2cccc(F)c2n1.
What is the InChIKey of 4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide?
The InChIKey is UPGOSDNXZXICPI-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-15-3-1-2-14-13(8-12-4-5-17(21(24)25)26-10-12)9-18(27-20(14)15)22(30)28-16-6-7-31-11-19(16)29/h1-5,9-10,16,19,21,29H,6-8,11H2,(H,28,30)/t16-,19-/m0/s1.
What are the key properties of 4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide?
4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(difluoromethyl)-3-pyridinyl]methyl]-8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]quinoline-2-carboxamide is sourced from PubChem (CID 53307724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).