4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide

C26H27FN4O3 — CID 54768007

IUPAC4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(-c3cncc(F)c3)nc2)c2c(n1)CCCC2
InChIInChI=1S/C26H27FN4O3/c27-19-10-18(13-28-14-19)21-6-5-16(12-29-21)9-17-11-24(30-22-4-2-1-3-20(17)22)26(33)31-23-7-8-34-15-25(23)32/h5-6,10-14,23,25,32H,1-4,7-9,15H2,(H,31,33)/t23-,25-/m0/s1
InChIKeyXAGRJPBAIQYDMB-ZCYQVOJMSA-N
MW462.53 g/mol
LogP3.03
Rot. Bonds5

About 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide

4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide (PubChem CID 54768007) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide
PubChem CID54768007
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide
SMILESO=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(-c3cncc(F)c3)nc2)c2c(n1)CCCC2
InChIInChI=1S/C26H27FN4O3/c27-19-10-18(13-28-14-19)21-6-5-16(12-29-21)9-17-11-24(30-22-4-2-1-3-20(17)22)26(33)31-23-7-8-34-15-25(23)32/h5-6,10-14,23,25,32H,1-4,7-9,15H2,(H,31,33)/t23-,25-/m0/s1
InChIKeyXAGRJPBAIQYDMB-ZCYQVOJMSA-N
XLogP3.03
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide with MolForge

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Related Compounds

N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54767685
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(imidazo[1,2-a]pyridin-7-ylmethyl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54767683
N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 142503659
4-bromo-N-(3-hydroxyoxan-4-yl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 123669223
N-[(3S,4S)-3-hydroxyoxan-4-yl]-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide
CID 134309149
5,8-difluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]quinoline-2-carboxamide
CID 53307815
7-[[3-fluoro-4-[2-(4-hydroxyphenyl)acetyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 160882252
7-[(3-fluoro-4-propanoylphenyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 159519035
7-[[4-(cyclopentylmethylcarbamoyl)-3-fluorophenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 146499960
8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide
CID 53307455
tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate
CID 142503745
5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-6-methyl-4-[(6-methyl-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 129017569

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide?
The IUPAC name of 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide (CID 54768007) is 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide.
What is the SMILES notation for 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide?
The canonical SMILES for 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide is O=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cc2ccc(-c3cncc(F)c3)nc2)c2c(n1)CCCC2.
What is the InChIKey of 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide?
The InChIKey is XAGRJPBAIQYDMB-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H27FN4O3/c27-19-10-18(13-28-14-19)21-6-5-16(12-29-21)9-17-11-24(30-22-4-2-1-3-20(17)22)26(33)31-23-7-8-34-15-25(23)32/h5-6,10-14,23,25,32H,1-4,7-9,15H2,(H,31,33)/t23-,25-/m0/s1.
What are the key properties of 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide?
4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide is sourced from PubChem (CID 54768007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).