1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide

C40H39F2N5O3 — CID 90646047

IUPAC1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccc(O)cc2)cn1-c1cc(F)c(F)cc1C(=O)N1Cc2ccccc2C[C@H]1CN1CCN(C)CC1
InChIInChI=1S/C40H39F2N5O3/c1-27-20-30(39(49)47(31-10-4-3-5-11-31)32-12-14-34(48)15-13-32)25-45(27)38-23-37(42)36(41)22-35(38)40(50)46-24-29-9-7-6-8-28(29)21-33(46)26-44-18-16-43(2)17-19-44/h3-15,20,22-23,25,33,48H,16-19,21,24,26H2,1-2H3/t33-/m0/s1
InChIKeyVYADYXZMLCZDAD-XIFFEERXSA-N
MW675.78 g/mol
LogP6.56
Rot. Bonds7

About 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide

1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide (PubChem CID 90646047) has the molecular formula C40H39F2N5O3 and a molecular weight of 675.78 g/mol. Its IUPAC name is 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide
PubChem CID90646047
Molecular FormulaC40H39F2N5O3
Molecular Weight675.78 g/mol
Exact Mass675.30
IUPAC Name1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccc(O)cc2)cn1-c1cc(F)c(F)cc1C(=O)N1Cc2ccccc2C[C@H]1CN1CCN(C)CC1
InChIInChI=1S/C40H39F2N5O3/c1-27-20-30(39(49)47(31-10-4-3-5-11-31)32-12-14-34(48)15-13-32)25-45(27)38-23-37(42)36(41)22-35(38)40(50)46-24-29-9-7-6-8-28(29)21-33(46)26-44-18-16-43(2)17-19-44/h3-15,20,22-23,25,33,48H,16-19,21,24,26H2,1-2H3/t33-/m0/s1
InChIKeyVYADYXZMLCZDAD-XIFFEERXSA-N
XLogP6.56
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide?
The IUPAC name of 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide (CID 90646047) is 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide is Cc1cc(C(=O)N(c2ccccc2)c2ccc(O)cc2)cn1-c1cc(F)c(F)cc1C(=O)N1Cc2ccccc2C[C@H]1CN1CCN(C)CC1.
What is the InChIKey of 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide?
The InChIKey is VYADYXZMLCZDAD-XIFFEERXSA-N. The full InChI is InChI=1S/C40H39F2N5O3/c1-27-20-30(39(49)47(31-10-4-3-5-11-31)32-12-14-34(48)15-13-32)25-45(27)38-23-37(42)36(41)22-35(38)40(50)46-24-29-9-7-6-8-28(29)21-33(46)26-44-18-16-43(2)17-19-44/h3-15,20,22-23,25,33,48H,16-19,21,24,26H2,1-2H3/t33-/m0/s1.
What are the key properties of 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide?
1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 675.78 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-difluoro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-5-methyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 90646047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).