5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid

C25H29F2N3O5 — CID 146681914

IUPAC5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1C(=O)O
InChIInChI=1S/C25H29F2N3O5/c1-12-8-18(21(29-20(12)23(32)33)13-4-6-35-7-5-13)28-24(34)30-22-14-9-16(26)17(27)10-15(14)25(2,3)11-19(22)31/h8-10,13,19,22,31H,4-7,11H2,1-3H3,(H,32,33)(H2,28,30,34)/t19-,22-/m1/s1
InChIKeyDMMXYIPIILYASZ-DENIHFKCSA-N
MW489.52 g/mol
LogP4.17
Rot. Bonds4

About 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid

5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid (PubChem CID 146681914) has the molecular formula C25H29F2N3O5 and a molecular weight of 489.52 g/mol. Its IUPAC name is 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid
PubChem CID146681914
Molecular FormulaC25H29F2N3O5
Molecular Weight489.52 g/mol
Exact Mass489.21
IUPAC Name5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1C(=O)O
InChIInChI=1S/C25H29F2N3O5/c1-12-8-18(21(29-20(12)23(32)33)13-4-6-35-7-5-13)28-24(34)30-22-14-9-16(26)17(27)10-15(14)25(2,3)11-19(22)31/h8-10,13,19,22,31H,4-7,11H2,1-3H3,(H,32,33)(H2,28,30,34)/t19-,22-/m1/s1
InChIKeyDMMXYIPIILYASZ-DENIHFKCSA-N
XLogP4.17
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid (CID 146681914) is 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid is Cc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1C(=O)O.
What is the InChIKey of 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid?
The InChIKey is DMMXYIPIILYASZ-DENIHFKCSA-N. The full InChI is InChI=1S/C25H29F2N3O5/c1-12-8-18(21(29-20(12)23(32)33)13-4-6-35-7-5-13)28-24(34)30-22-14-9-16(26)17(27)10-15(14)25(2,3)11-19(22)31/h8-10,13,19,22,31H,4-7,11H2,1-3H3,(H,32,33)(H2,28,30,34)/t19-,22-/m1/s1.
What are the key properties of 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid?
5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid has a molecular weight of 489.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 146681914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).