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

C52H56F3N7O5 — CID 169157130

IUPACN-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
SMILESCCCN(Cc1ccc(-c2cc(C(=O)N(c3ccccc3)c3cnn(C(F)F)c3)c(C)n2C)c(C(=O)N2Cc3ccccc3CC2C)c1)C(=O)Cc1ccc(OCCN2CCOCC2)cc1F
InChIInChI=1S/C52H56F3N7O5/c1-5-19-59(49(63)28-39-16-17-43(29-47(39)53)67-25-22-58-20-23-66-24-21-58)32-37-15-18-44(46(27-37)50(64)60-33-40-12-10-9-11-38(40)26-35(60)2)48-30-45(36(3)57(48)4)51(65)62(41-13-7-6-8-14-41)42-31-56-61(34-42)52(54)55/h6-18,27,29-31,34-35,52H,5,19-26,28,32-33H2,1-4H3
InChIKeyNLHSRCLXHOFQKE-UHFFFAOYSA-N
MW916.06 g/mol
LogP8.99
Rot. Bonds16

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

N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (PubChem CID 169157130) has the molecular formula C52H56F3N7O5 and a molecular weight of 916.06 g/mol. Its IUPAC name is N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
PubChem CID169157130
Molecular FormulaC52H56F3N7O5
Molecular Weight916.06 g/mol
Exact Mass915.43
IUPAC NameN-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
SMILESCCCN(Cc1ccc(-c2cc(C(=O)N(c3ccccc3)c3cnn(C(F)F)c3)c(C)n2C)c(C(=O)N2Cc3ccccc3CC2C)c1)C(=O)Cc1ccc(OCCN2CCOCC2)cc1F
InChIInChI=1S/C52H56F3N7O5/c1-5-19-59(49(63)28-39-16-17-43(29-47(39)53)67-25-22-58-20-23-66-24-21-58)32-37-15-18-44(46(27-37)50(64)60-33-40-12-10-9-11-38(40)26-35(60)2)48-30-45(36(3)57(48)4)51(65)62(41-13-7-6-8-14-41)42-31-56-61(34-42)52(54)55/h6-18,27,29-31,34-35,52H,5,19-26,28,32-33H2,1-4H3
InChIKeyNLHSRCLXHOFQKE-UHFFFAOYSA-N
XLogP8.99
TPSA105.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.06
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

US9108983, Example 21
CID 112500235
US9108983, Example 24
CID 112500238
US9108983, Example 31
CID 112500245
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (CID 169157130) is N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is CCCN(Cc1ccc(-c2cc(C(=O)N(c3ccccc3)c3cnn(C(F)F)c3)c(C)n2C)c(C(=O)N2Cc3ccccc3CC2C)c1)C(=O)Cc1ccc(OCCN2CCOCC2)cc1F.
What is the InChIKey of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The InChIKey is NLHSRCLXHOFQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56F3N7O5/c1-5-19-59(49(63)28-39-16-17-43(29-47(39)53)67-25-22-58-20-23-66-24-21-58)32-37-15-18-44(46(27-37)50(64)60-33-40-12-10-9-11-38(40)26-35(60)2)48-30-45(36(3)57(48)4)51(65)62(41-13-7-6-8-14-41)42-31-56-61(34-42)52(54)55/h6-18,27,29-31,34-35,52H,5,19-26,28,32-33H2,1-4H3.
What are the key properties of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
N-[1-(difluoromethyl)pyrazol-4-yl]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 916.06 g/mol, XLogP of 8.99, 16 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]-5-[4-[[[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-propylamino]methyl]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 169157130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).