N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide

C51H53F2N7O5 — CID 169157164

IUPACN-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnn(C(F)F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2)CC3)n1C
InChIInChI=1S/C51H53F2N7O5/c1-34-25-37-9-7-8-10-39(37)32-58(34)49(62)46-28-40-31-57(48(61)26-36-13-15-43(16-14-36)65-24-21-56-19-22-64-23-20-56)18-17-38(40)27-45(46)47-29-44(35(2)55(47)3)50(63)60(41-11-5-4-6-12-41)42-30-54-59(33-42)51(52)53/h4-16,27-30,33-34,51H,17-26,31-32H2,1-3H3
InChIKeyGZENOPKDSBCSPP-UHFFFAOYSA-N
MW882.02 g/mol
LogP8.00
Rot. Bonds12

About N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide

N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide (PubChem CID 169157164) has the molecular formula C51H53F2N7O5 and a molecular weight of 882.02 g/mol. Its IUPAC name is N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide
PubChem CID169157164
Molecular FormulaC51H53F2N7O5
Molecular Weight882.02 g/mol
Exact Mass881.41
IUPAC NameN-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnn(C(F)F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2)CC3)n1C
InChIInChI=1S/C51H53F2N7O5/c1-34-25-37-9-7-8-10-39(37)32-58(34)49(62)46-28-40-31-57(48(61)26-36-13-15-43(16-14-36)65-24-21-56-19-22-64-23-20-56)18-17-38(40)27-45(46)47-29-44(35(2)55(47)3)50(63)60(41-11-5-4-6-12-41)42-30-54-59(33-42)51(52)53/h4-16,27-30,33-34,51H,17-26,31-32H2,1-3H3
InChIKeyGZENOPKDSBCSPP-UHFFFAOYSA-N
XLogP8.00
TPSA105.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.02
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide with MolForge

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Related Compounds

US9108983, Example 21
CID 112500235
US9108983, Example 24
CID 112500238
US9108983, Example 62
CID 112500276
US9108983, Example 67
CID 112500280
US9108983, Example 100
CID 112500293
US9108983, Example 101
CID 112500294
US9108983, Example 214
CID 112500308
US9108983, Example 402
CID 112500327
US9108983, Example 407
CID 112500330
US9108983, Example 418
CID 112500339
US9108983, Example 422
CID 112500342
US9108983, Example 423
CID 112500343

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide (CID 169157164) is N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2cnn(C(F)F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2)CC3)n1C.
What is the InChIKey of N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide?
The InChIKey is GZENOPKDSBCSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53F2N7O5/c1-34-25-37-9-7-8-10-39(37)32-58(34)49(62)46-28-40-31-57(48(61)26-36-13-15-43(16-14-36)65-24-21-56-19-22-64-23-20-56)18-17-38(40)27-45(46)47-29-44(35(2)55(47)3)50(63)60(41-11-5-4-6-12-41)42-30-54-59(33-42)51(52)53/h4-16,27-30,33-34,51H,17-26,31-32H2,1-3H3.
What are the key properties of N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide?
N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide has a molecular weight of 882.02 g/mol, XLogP of 8.00, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 169157164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).