2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide

C24H27FN4O3 — CID 137404563

IUPAC2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide
SMILESCc1c(Cc2ccc(-c3ccn(C)n3)nc2)cc(C(=O)N[C@H]2COCC[C@@H]2O)c(F)c1C
InChIInChI=1S/C24H27FN4O3/c1-14-15(2)23(25)18(24(31)27-21-13-32-9-7-22(21)30)11-17(14)10-16-4-5-19(26-12-16)20-6-8-29(3)28-20/h4-6,8,11-12,21-22,30H,7,9-10,13H2,1-3H3,(H,27,31)/t21-,22-/m0/s1
InChIKeyDMJOKVNMNGURKQ-VXKWHMMOSA-N
MW438.50 g/mol
LogP2.71
Rot. Bonds5

About 2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide

2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide (PubChem CID 137404563) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide
PubChem CID137404563
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide
SMILESCc1c(Cc2ccc(-c3ccn(C)n3)nc2)cc(C(=O)N[C@H]2COCC[C@@H]2O)c(F)c1C
InChIInChI=1S/C24H27FN4O3/c1-14-15(2)23(25)18(24(31)27-21-13-32-9-7-22(21)30)11-17(14)10-16-4-5-19(26-12-16)20-6-8-29(3)28-20/h4-6,8,11-12,21-22,30H,7,9-10,13H2,1-3H3,(H,27,31)/t21-,22-/m0/s1
InChIKeyDMJOKVNMNGURKQ-VXKWHMMOSA-N
XLogP2.71
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 137404581
N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]quinoline-8-carboxamide
CID 146503242
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
2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 137404589
N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
CID 148695470
N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
CID 153160749
6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]imidazo[1,2-a]pyridine-8-carboxamide
CID 146501248
5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-6-methyl-4-[(6-methyl-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 129017569
2-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 162466553
N-[(3R,4R)-4-hydroxyoxan-3-yl]-2-[(4-methylphenyl)methyl]benzamide
CID 91781332
5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-N-(oxolan-3-yl)pyridine-2-carboxamide
CID 129017443
1-fluoro-N-(2-hydroxycyclohexyl)-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 122668773

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide (CID 137404563) is 2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide is Cc1c(Cc2ccc(-c3ccn(C)n3)nc2)cc(C(=O)N[C@H]2COCC[C@@H]2O)c(F)c1C.
What is the InChIKey of 2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide?
The InChIKey is DMJOKVNMNGURKQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-14-15(2)23(25)18(24(31)27-21-13-32-9-7-22(21)30)11-17(14)10-16-4-5-19(26-12-16)20-6-8-29(3)28-20/h4-6,8,11-12,21-22,30H,7,9-10,13H2,1-3H3,(H,27,31)/t21-,22-/m0/s1.
What are the key properties of 2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide?
2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide has a molecular weight of 438.50 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 137404563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).