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

C32H30F2N4O4 — CID 137429978

IUPACmethyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccccc3)c(NC(=O)NC3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)ccn1
InChIInChI=1S/C32H30F2N4O4/c1-17-12-24(36-31(41)38-29-20-14-22(33)23(34)15-21(20)32(2,3)16-26(29)39)28(18-8-6-5-7-9-18)37-27(17)19-10-11-35-25(13-19)30(40)42-4/h5-15,26,29,39H,16H2,1-4H3,(H2,36,38,41)/t26-,29?/m1/s1
InChIKeyNETADMZFPQMADD-QZWVJJBASA-N
MW572.61 g/mol
LogP6.09
Rot. Bonds5

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

methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate (PubChem CID 137429978) has the molecular formula C32H30F2N4O4 and a molecular weight of 572.61 g/mol. Its IUPAC name is methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate
PubChem CID137429978
Molecular FormulaC32H30F2N4O4
Molecular Weight572.61 g/mol
Exact Mass572.22
IUPAC Namemethyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccccc3)c(NC(=O)NC3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)ccn1
InChIInChI=1S/C32H30F2N4O4/c1-17-12-24(36-31(41)38-29-20-14-22(33)23(34)15-21(20)32(2,3)16-26(29)39)28(18-8-6-5-7-9-18)37-27(17)19-10-11-35-25(13-19)30(40)42-4/h5-15,26,29,39H,16H2,1-4H3,(H2,36,38,41)/t26-,29?/m1/s1
InChIKeyNETADMZFPQMADD-QZWVJJBASA-N
XLogP6.09
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate (CID 137429978) is methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate is COC(=O)c1cc(-c2nc(-c3ccccc3)c(NC(=O)NC3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)ccn1.
What is the InChIKey of methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate?
The InChIKey is NETADMZFPQMADD-QZWVJJBASA-N. The full InChI is InChI=1S/C32H30F2N4O4/c1-17-12-24(36-31(41)38-29-20-14-22(33)23(34)15-21(20)32(2,3)16-26(29)39)28(18-8-6-5-7-9-18)37-27(17)19-10-11-35-25(13-19)30(40)42-4/h5-15,26,29,39H,16H2,1-4H3,(H2,36,38,41)/t26-,29?/m1/s1.
What are the key properties of methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate?
methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate has a molecular weight of 572.61 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[(2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 137429978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).