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

C29H38F2N4O5 — CID 137429986

IUPAC5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide
SMILESCc1cc(NC(=O)NC2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1C(=O)NCC(C)(C)O
InChIInChI=1S/C29H38F2N4O5/c1-15-10-21(24(16-6-8-40-9-7-16)34-23(15)26(37)32-14-29(4,5)39)33-27(38)35-25-17-11-19(30)20(31)12-18(17)28(2,3)13-22(25)36/h10-12,16,22,25,36,39H,6-9,13-14H2,1-5H3,(H,32,37)(H2,33,35,38)/t22-,25?/m1/s1
InChIKeyKGAUWFMOVDTXQP-UFUCKMQHSA-N
MW560.64 g/mol
LogP3.97
Rot. Bonds6

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

5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide (PubChem CID 137429986) has the molecular formula C29H38F2N4O5 and a molecular weight of 560.64 g/mol. Its IUPAC name is 5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide
PubChem CID137429986
Molecular FormulaC29H38F2N4O5
Molecular Weight560.64 g/mol
Exact Mass560.28
IUPAC Name5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide
SMILESCc1cc(NC(=O)NC2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1C(=O)NCC(C)(C)O
InChIInChI=1S/C29H38F2N4O5/c1-15-10-21(24(16-6-8-40-9-7-16)34-23(15)26(37)32-14-29(4,5)39)33-27(38)35-25-17-11-19(30)20(31)12-18(17)28(2,3)13-22(25)36/h10-12,16,22,25,36,39H,6-9,13-14H2,1-5H3,(H,32,37)(H2,33,35,38)/t22-,25?/m1/s1
InChIKeyKGAUWFMOVDTXQP-UFUCKMQHSA-N
XLogP3.97
TPSA132.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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,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
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 41
CID 137430112

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide (CID 137429986) is 5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide is Cc1cc(NC(=O)NC2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1C(=O)NCC(C)(C)O.
What is the InChIKey of 5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide?
The InChIKey is KGAUWFMOVDTXQP-UFUCKMQHSA-N. The full InChI is InChI=1S/C29H38F2N4O5/c1-15-10-21(24(16-6-8-40-9-7-16)34-23(15)26(37)32-14-29(4,5)39)33-27(38)35-25-17-11-19(30)20(31)12-18(17)28(2,3)13-22(25)36/h10-12,16,22,25,36,39H,6-9,13-14H2,1-5H3,(H,32,37)(H2,33,35,38)/t22-,25?/m1/s1.
What are the key properties of 5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide?
5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide has a molecular weight of 560.64 g/mol, XLogP of 3.97, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-N-(2-hydroxy-2-methylpropyl)-3-methyl-6-(oxan-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 137429986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).