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

C53H57F2N7O4 — CID 176770606

IUPACN-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]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)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCC4CCN(C)CC4)cc2)CC3)n1C
InChIInChI=1S/C53H57F2N7O4/c1-35-26-39-10-8-9-11-41(39)33-60(35)51(64)48-29-42-32-59(50(63)27-38-14-16-45(17-15-38)66-25-21-37-18-22-57(3)23-19-37)24-20-40(42)28-47(48)49-30-46(36(2)58(49)4)52(65)62(43-12-6-5-7-13-43)44-31-56-61(34-44)53(54)55/h5-17,28-31,34-35,37,53H,18-27,32-33H2,1-4H3/t35-/m1/s1
InChIKeyKMTOPFFUFRFXLM-PGUFJCEWSA-N
MW894.08 g/mol
LogP9.40
Rot. Bonds12

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

N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide (PubChem CID 176770606) has the molecular formula C53H57F2N7O4 and a molecular weight of 894.08 g/mol. Its IUPAC name is N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]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-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide
PubChem CID176770606
Molecular FormulaC53H57F2N7O4
Molecular Weight894.08 g/mol
Exact Mass893.44
IUPAC NameN-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]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)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCC4CCN(C)CC4)cc2)CC3)n1C
InChIInChI=1S/C53H57F2N7O4/c1-35-26-39-10-8-9-11-41(39)33-60(35)51(64)48-29-42-32-59(50(63)27-38-14-16-45(17-15-38)66-25-21-37-18-22-57(3)23-19-37)24-20-40(42)28-47(48)49-30-46(36(2)58(49)4)52(65)62(43-12-6-5-7-13-43)44-31-56-61(34-44)53(54)55/h5-17,28-31,34-35,37,53H,18-27,32-33H2,1-4H3/t35-/m1/s1
InChIKeyKMTOPFFUFRFXLM-PGUFJCEWSA-N
XLogP9.40
TPSA96.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.08
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]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-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide (CID 176770606) is N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]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-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]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-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]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)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCC4CCN(C)CC4)cc2)CC3)n1C.
What is the InChIKey of N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide?
The InChIKey is KMTOPFFUFRFXLM-PGUFJCEWSA-N. The full InChI is InChI=1S/C53H57F2N7O4/c1-35-26-39-10-8-9-11-41(39)33-60(35)51(64)48-29-42-32-59(50(63)27-38-14-16-45(17-15-38)66-25-21-37-18-22-57(3)23-19-37)24-20-40(42)28-47(48)49-30-46(36(2)58(49)4)52(65)62(43-12-6-5-7-13-43)44-31-56-61(34-44)53(54)55/h5-17,28-31,34-35,37,53H,18-27,32-33H2,1-4H3/t35-/m1/s1.
What are the key properties of N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide?
N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide has a molecular weight of 894.08 g/mol, XLogP of 9.40, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)pyrazol-4-yl]-1,2-dimethyl-5-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 176770606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).