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

C25H31FN4O4 — CID 156596225

IUPAC5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)ccc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1C(N)=O
InChIInChI=1S/C25H31FN4O4/c1-13-10-18(21(29-20(13)23(27)32)14-6-8-34-9-7-14)28-24(33)30-22-16-11-15(26)4-5-17(16)25(2,3)12-19(22)31/h4-5,10-11,14,19,22,31H,6-9,12H2,1-3H3,(H2,27,32)(H2,28,30,33)/t19-,22-/m1/s1
InChIKeyGTLKYNRHEBCTRN-DENIHFKCSA-N
MW470.55 g/mol
LogP3.43
Rot. Bonds4

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

5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide (PubChem CID 156596225) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is 5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide
PubChem CID156596225
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)ccc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1C(N)=O
InChIInChI=1S/C25H31FN4O4/c1-13-10-18(21(29-20(13)23(27)32)14-6-8-34-9-7-14)28-24(33)30-22-16-11-15(26)4-5-17(16)25(2,3)12-19(22)31/h4-5,10-11,14,19,22,31H,6-9,12H2,1-3H3,(H2,27,32)(H2,28,30,33)/t19-,22-/m1/s1
InChIKeyGTLKYNRHEBCTRN-DENIHFKCSA-N
XLogP3.43
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10399945, Example 39
CID 137422942
US10399945, Example 62
CID 137422969
US10399945, Example 41a
CID 137422979
US10399945, Example 60
CID 137422983
5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenylpyridine-2-carboxamide
CID 137423004
US10399945, Example 42
CID 137423093
5-[(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)carbamoylamino]-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide
CID 156596221
1-[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea
CID 156596224
5-[[(1R,2S)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylpyridine-2-carboxamide
CID 156596232
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-carboxamide
CID 137422902
US10399945, Example 57
CID 137423089
US10399945, Example 61
CID 137429986

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide (CID 156596225) is 5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide is Cc1cc(NC(=O)N[C@@H]2c3cc(F)ccc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1C(N)=O.
What is the InChIKey of 5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide?
The InChIKey is GTLKYNRHEBCTRN-DENIHFKCSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-13-10-18(21(29-20(13)23(27)32)14-6-8-34-9-7-14)28-24(33)30-22-16-11-15(26)4-5-17(16)25(2,3)12-19(22)31/h4-5,10-11,14,19,22,31H,6-9,12H2,1-3H3,(H2,27,32)(H2,28,30,33)/t19-,22-/m1/s1.
What are the key properties of 5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide?
5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 3.43, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 156596225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).