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

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

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Related Compounds

N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 46178857
6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 59226432
6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226523
US9580418, Example 11
CID 118646830
6-fluoro-4-(2-fluoroanilino)-N-[(2R)-3-hydroxy-2-methoxypropyl]quinoline-2-carboxamide
CID 168277664
4-(2-fluoroanilino)-6-methyl-N-(oxan-4-yl)-1,7-naphthyridine-2-carboxamide
CID 168283586
N-[(2R)-2,3-dihydroxypropyl]-4-(2-fluoroanilino)-6-methyl-1,7-naphthyridine-2-carboxamide
CID 168288980
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-((tetrahydro-2H-pyran-4-yl)amino)picolinamide
CID 76901357
N-{4-[(3R,4R,5S)-3-Amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide
CID 118646857
US9920032, Example 132
CID 126739161
6-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridine-2-carboxamide
CID 146676566
US11459339, Example 18
CID 139375161

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).