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

C51H52F3N7O5 — CID 169157151

IUPACN-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnn(C(F)F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CF)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2)CC3)n1C
InChIInChI=1S/C51H52F3N7O5/c1-34-44(50(64)61(40-10-4-3-5-11-40)42-30-55-60(33-42)51(53)54)28-47(56(34)2)45-26-37-16-17-58(48(62)24-35-12-14-43(15-13-35)66-23-20-57-18-21-65-22-19-57)31-39(37)27-46(45)49(63)59-32-38-9-7-6-8-36(38)25-41(59)29-52/h3-15,26-28,30,33,41,51H,16-25,29,31-32H2,1-2H3/t41-/m0/s1
InChIKeyFVUWMNHGFNRZIT-RWYGWLOXSA-N
MW900.01 g/mol
LogP7.95
Rot. Bonds13

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

N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (PubChem CID 169157151) has the molecular formula C51H52F3N7O5 and a molecular weight of 900.01 g/mol. Its IUPAC name is N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
PubChem CID169157151
Molecular FormulaC51H52F3N7O5
Molecular Weight900.01 g/mol
Exact Mass899.40
IUPAC NameN-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnn(C(F)F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CF)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2)CC3)n1C
InChIInChI=1S/C51H52F3N7O5/c1-34-44(50(64)61(40-10-4-3-5-11-40)42-30-55-60(33-42)51(53)54)28-47(56(34)2)45-26-37-16-17-58(48(62)24-35-12-14-43(15-13-35)66-23-20-57-18-21-65-22-19-57)31-39(37)27-46(45)49(63)59-32-38-9-7-6-8-36(38)25-41(59)29-52/h3-15,26-28,30,33,41,51H,16-25,29,31-32H2,1-2H3/t41-/m0/s1
InChIKeyFVUWMNHGFNRZIT-RWYGWLOXSA-N
XLogP7.95
TPSA105.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.01
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-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]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (CID 169157151) is N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2cnn(C(F)F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CF)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2)CC3)n1C.
What is the InChIKey of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The InChIKey is FVUWMNHGFNRZIT-RWYGWLOXSA-N. The full InChI is InChI=1S/C51H52F3N7O5/c1-34-44(50(64)61(40-10-4-3-5-11-40)42-30-55-60(33-42)51(53)54)28-47(56(34)2)45-26-37-16-17-58(48(62)24-35-12-14-43(15-13-35)66-23-20-57-18-21-65-22-19-57)31-39(37)27-46(45)49(63)59-32-38-9-7-6-8-36(38)25-41(59)29-52/h3-15,26-28,30,33,41,51H,16-25,29,31-32H2,1-2H3/t41-/m0/s1.
What are the key properties of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 900.01 g/mol, XLogP of 7.95, 13 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-[7-[(3S)-3-(fluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 169157151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).