methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate

C62H64F10N6O10 — CID 159780458

IUPACmethyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2c1CCCO2)NC(=O)c1c(F)cc(NC(C)C)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2c1CCCO2)NC(=O)c1c(F)cc(NC(C)C)cc1F
InChIInChI=1S/2C31H32F5N3O5/c2*1-15(2)37-18-13-22(32)26(23(33)14-18)28(40)38-24(30(42)43-5)12-17-8-9-20(27-19(17)7-6-10-44-27)25-21(31(34,35)36)11-16(3)39(4)29(25)41/h2*8-9,11,13-15,24,37H,6-7,10,12H2,1-5H3,(H,38,40)/t2*24-/m00/s1
InChIKeyNHHGVMRZZANZFR-PFQWSWECSA-N
MW1243.21 g/mol
LogP10.63
Rot. Bonds16

About methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate (PubChem CID 159780458) has the molecular formula C62H64F10N6O10 and a molecular weight of 1243.21 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate
PubChem CID159780458
Molecular FormulaC62H64F10N6O10
Molecular Weight1243.21 g/mol
Exact Mass1242.45
IUPAC Namemethyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2c1CCCO2)NC(=O)c1c(F)cc(NC(C)C)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2c1CCCO2)NC(=O)c1c(F)cc(NC(C)C)cc1F
InChIInChI=1S/2C31H32F5N3O5/c2*1-15(2)37-18-13-22(32)26(23(33)14-18)28(40)38-24(30(42)43-5)12-17-8-9-20(27-19(17)7-6-10-44-27)25-21(31(34,35)36)11-16(3)39(4)29(25)41/h2*8-9,11,13-15,24,37H,6-7,10,12H2,1-5H3,(H,38,40)/t2*24-/m00/s1
InChIKeyNHHGVMRZZANZFR-PFQWSWECSA-N
XLogP10.63
TPSA197.32 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.21
LogP ≤ 510.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate (CID 159780458) is methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2c1CCCO2)NC(=O)c1c(F)cc(NC(C)C)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2c1CCCO2)NC(=O)c1c(F)cc(NC(C)C)cc1F.
What is the InChIKey of methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate?
The InChIKey is NHHGVMRZZANZFR-PFQWSWECSA-N. The full InChI is InChI=1S/2C31H32F5N3O5/c2*1-15(2)37-18-13-22(32)26(23(33)14-18)28(40)38-24(30(42)43-5)12-17-8-9-20(27-19(17)7-6-10-44-27)25-21(31(34,35)36)11-16(3)39(4)29(25)41/h2*8-9,11,13-15,24,37H,6-7,10,12H2,1-5H3,(H,38,40)/t2*24-/m00/s1.
What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate?
methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate has a molecular weight of 1243.21 g/mol, XLogP of 10.63, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate is sourced from PubChem (CID 159780458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).