2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide

C30H31F2N5O3 — CID 155457297

IUPAC2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide
SMILESCOc1cc(-c2cnc3[nH]cc(-c4cc(F)c(C(=O)N(C)C[C@H]5CCOC5)c(F)c4)c3n2)cc2c1CN(C)CC2
InChIInChI=1S/C30H31F2N5O3/c1-36-6-4-18-8-20(11-26(39-3)22(18)15-36)25-13-34-29-28(35-25)21(12-33-29)19-9-23(31)27(24(32)10-19)30(38)37(2)14-17-5-7-40-16-17/h8-13,17H,4-7,14-16H2,1-3H3,(H,33,34)/t17-/m1/s1
InChIKeyWTQAWMYLTQWIOQ-QGZVFWFLSA-N
MW547.61 g/mol
LogP4.68
Rot. Bonds6

About 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide

2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide (PubChem CID 155457297) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide
PubChem CID155457297
Molecular FormulaC30H31F2N5O3
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide
SMILESCOc1cc(-c2cnc3[nH]cc(-c4cc(F)c(C(=O)N(C)C[C@H]5CCOC5)c(F)c4)c3n2)cc2c1CN(C)CC2
InChIInChI=1S/C30H31F2N5O3/c1-36-6-4-18-8-20(11-26(39-3)22(18)15-36)25-13-34-29-28(35-25)21(12-33-29)19-9-23(31)27(24(32)10-19)30(38)37(2)14-17-5-7-40-16-17/h8-13,17H,4-7,14-16H2,1-3H3,(H,33,34)/t17-/m1/s1
InChIKeyWTQAWMYLTQWIOQ-QGZVFWFLSA-N
XLogP4.68
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The IUPAC name of 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide (CID 155457297) is 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide.
What is the SMILES notation for 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The canonical SMILES for 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide is COc1cc(-c2cnc3[nH]cc(-c4cc(F)c(C(=O)N(C)C[C@H]5CCOC5)c(F)c4)c3n2)cc2c1CN(C)CC2.
What is the InChIKey of 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The InChIKey is WTQAWMYLTQWIOQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-36-6-4-18-8-20(11-26(39-3)22(18)15-36)25-13-34-29-28(35-25)21(12-33-29)19-9-23(31)27(24(32)10-19)30(38)37(2)14-17-5-7-40-16-17/h8-13,17H,4-7,14-16H2,1-3H3,(H,33,34)/t17-/m1/s1.
What are the key properties of 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide has a molecular weight of 547.61 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide is sourced from PubChem (CID 155457297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).