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-(oxetan-3-yl)pyrazol-4-yl]pyrrole-3-carboxamide

C40H41FN6O5 — CID 112500343

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-(oxetan-3-yl)pyrazol-4-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C3COC3)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C40H41FN6O5/c1-26-36(40(50)47(30-8-10-34(48)11-9-30)32-20-42-46(23-32)33-24-52-25-33)19-38(43(26)2)37-18-29(41)7-12-35(37)39(49)45-21-28-6-4-3-5-27(28)17-31(45)22-44-13-15-51-16-14-44/h3-12,18-20,23,31,33,48H,13-17,21-22,24-25H2,1-2H3/t31-/m0/s1
InChIKeyLTEBTIRRLPXKLL-HKBQPEDESA-N
MW704.80 g/mol
LogP5.49
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-(oxetan-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-(oxetan-3-yl)pyrazol-4-yl]pyrrole-3-carboxamide (PubChem CID 112500343) has the molecular formula C40H41FN6O5 and a molecular weight of 704.80 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-(oxetan-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-(oxetan-3-yl)pyrazol-4-yl]pyrrole-3-carboxamide
PubChem CID112500343
Molecular FormulaC40H41FN6O5
Molecular Weight704.80 g/mol
Exact Mass704.31
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-(oxetan-3-yl)pyrazol-4-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C3COC3)c2)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C40H41FN6O5/c1-26-36(40(50)47(30-8-10-34(48)11-9-30)32-20-42-46(23-32)33-24-52-25-33)19-38(43(26)2)37-18-29(41)7-12-35(37)39(49)45-21-28-6-4-3-5-27(28)17-31(45)22-44-13-15-51-16-14-44/h3-12,18-20,23,31,33,48H,13-17,21-22,24-25H2,1-2H3/t31-/m0/s1
InChIKeyLTEBTIRRLPXKLL-HKBQPEDESA-N
XLogP5.49
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.80
LogP ≤ 55.49
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-(oxetan-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-(oxetan-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-(oxetan-3-yl)pyrazol-4-yl]pyrrole-3-carboxamide (CID 112500343) 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-(oxetan-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-(oxetan-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-(oxetan-3-yl)pyrazol-4-yl]pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnn(C3COC3)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-(oxetan-3-yl)pyrazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is LTEBTIRRLPXKLL-HKBQPEDESA-N. The full InChI is InChI=1S/C40H41FN6O5/c1-26-36(40(50)47(30-8-10-34(48)11-9-30)32-20-42-46(23-32)33-24-52-25-33)19-38(43(26)2)37-18-29(41)7-12-35(37)39(49)45-21-28-6-4-3-5-27(28)17-31(45)22-44-13-15-51-16-14-44/h3-12,18-20,23,31,33,48H,13-17,21-22,24-25H2,1-2H3/t31-/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-(oxetan-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-(oxetan-3-yl)pyrazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 704.80 g/mol, XLogP of 5.49, 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-(oxetan-3-yl)pyrazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 112500343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).