[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

C31H37F3N6O4 — CID 71607906

IUPAC[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(-c3cc(C)on3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1
InChIInChI=1S/C31H37F3N6O4/c1-18-14-25(38-44-18)28-36-27(30(41)39-11-7-23(8-12-39)35-24-9-13-43-17-26(24)42-3)19(2)29(37-28)40-10-6-20-4-5-22(31(32,33)34)15-21(20)16-40/h4-5,14-15,23-24,26,35H,6-13,16-17H2,1-3H3/t24-,26+/m1/s1
InChIKeyHHDBPKDZWNDIRT-RSXGOPAZSA-N
MW614.67 g/mol
LogP4.33
Rot. Bonds6

About [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone

[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (PubChem CID 71607906) has the molecular formula C31H37F3N6O4 and a molecular weight of 614.67 g/mol. Its IUPAC name is [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
PubChem CID71607906
Molecular FormulaC31H37F3N6O4
Molecular Weight614.67 g/mol
Exact Mass614.28
IUPAC Name[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(-c3cc(C)on3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1
InChIInChI=1S/C31H37F3N6O4/c1-18-14-25(38-44-18)28-36-27(30(41)39-11-7-23(8-12-39)35-24-9-13-43-17-26(24)42-3)19(2)29(37-28)40-10-6-20-4-5-22(31(32,33)34)15-21(20)16-40/h4-5,14-15,23-24,26,35H,6-13,16-17H2,1-3H3/t24-,26+/m1/s1
InChIKeyHHDBPKDZWNDIRT-RSXGOPAZSA-N
XLogP4.33
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.67
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone (CID 71607906) is [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(-c3cc(C)on3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.
What is the InChIKey of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
The InChIKey is HHDBPKDZWNDIRT-RSXGOPAZSA-N. The full InChI is InChI=1S/C31H37F3N6O4/c1-18-14-25(38-44-18)28-36-27(30(41)39-11-7-23(8-12-39)35-24-9-13-43-17-26(24)42-3)19(2)29(37-28)40-10-6-20-4-5-22(31(32,33)34)15-21(20)16-40/h4-5,14-15,23-24,26,35H,6-13,16-17H2,1-3H3/t24-,26+/m1/s1.
What are the key properties of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone?
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone has a molecular weight of 614.67 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 71607906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).