5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide

C41H43FN6O5 — CID 112500327

IUPAC5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnn([C@H]3CCOC3)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C41H43FN6O5/c1-27-37(41(51)48(31-8-10-35(49)11-9-31)34-22-43-47(25-34)32-13-16-53-26-32)21-39(44(27)2)38-20-30(42)7-12-36(38)40(50)46-23-29-6-4-3-5-28(29)19-33(46)24-45-14-17-52-18-15-45/h3-12,20-22,25,32-33,49H,13-19,23-24,26H2,1-2H3/t32-,33-/m0/s1
InChIKeyXJOFGWJUEHAPBP-LQJZCPKCSA-N
MW718.83 g/mol
LogP5.88
Rot. Bonds8

About 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide

5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide (PubChem CID 112500327) has the molecular formula C41H43FN6O5 and a molecular weight of 718.83 g/mol. Its IUPAC name is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide
PubChem CID112500327
Molecular FormulaC41H43FN6O5
Molecular Weight718.83 g/mol
Exact Mass718.33
IUPAC Name5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnn([C@H]3CCOC3)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C41H43FN6O5/c1-27-37(41(51)48(31-8-10-35(49)11-9-31)34-22-43-47(25-34)32-13-16-53-26-32)21-39(44(27)2)38-20-30(42)7-12-36(38)40(50)46-23-29-6-4-3-5-28(29)19-33(46)24-45-14-17-52-18-15-45/h3-12,20-22,25,32-33,49H,13-19,23-24,26H2,1-2H3/t32-,33-/m0/s1
InChIKeyXJOFGWJUEHAPBP-LQJZCPKCSA-N
XLogP5.88
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide (CID 112500327) is 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn([C@H]3CCOC3)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is XJOFGWJUEHAPBP-LQJZCPKCSA-N. The full InChI is InChI=1S/C41H43FN6O5/c1-27-37(41(51)48(31-8-10-35(49)11-9-31)34-22-43-47(25-34)32-13-16-53-26-32)21-39(44(27)2)38-20-30(42)7-12-36(38)40(50)46-23-29-6-4-3-5-28(29)19-33(46)24-45-14-17-52-18-15-45/h3-12,20-22,25,32-33,49H,13-19,23-24,26H2,1-2H3/t32-,33-/m0/s1.
What are the key properties of 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide?
5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 718.83 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 112500327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).