N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide

C44H36F6N4O2 — CID 138721978

IUPACN-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCC(F)(F)Cc2ccc(-c3cc(Cc4ccc(C(=O)NCCC(F)(F)c5ccc(-c6ccccc6F)cc5)cn4)ccc3F)cc2)cn1
InChIInChI=1S/C44H36F6N4O2/c1-28-6-10-33(25-52-28)42(56)54-27-43(47,48)24-29-7-11-32(12-8-29)38-23-30(9-19-40(38)46)22-36-18-15-34(26-53-36)41(55)51-21-20-44(49,50)35-16-13-31(14-17-35)37-4-2-3-5-39(37)45/h2-19,23,25-26H,20-22,24,27H2,1H3,(H,51,55)(H,54,56)
InChIKeyNHQVHMPSUFBKLU-UHFFFAOYSA-N
MW766.79 g/mol
LogP9.51
Rot. Bonds14

About N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide

N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide (PubChem CID 138721978) has the molecular formula C44H36F6N4O2 and a molecular weight of 766.79 g/mol. Its IUPAC name is N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide
PubChem CID138721978
Molecular FormulaC44H36F6N4O2
Molecular Weight766.79 g/mol
Exact Mass766.27
IUPAC NameN-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCC(F)(F)Cc2ccc(-c3cc(Cc4ccc(C(=O)NCCC(F)(F)c5ccc(-c6ccccc6F)cc5)cn4)ccc3F)cc2)cn1
InChIInChI=1S/C44H36F6N4O2/c1-28-6-10-33(25-52-28)42(56)54-27-43(47,48)24-29-7-11-32(12-8-29)38-23-30(9-19-40(38)46)22-36-18-15-34(26-53-36)41(55)51-21-20-44(49,50)35-16-13-31(14-17-35)37-4-2-3-5-39(37)45/h2-19,23,25-26H,20-22,24,27H2,1H3,(H,51,55)(H,54,56)
InChIKeyNHQVHMPSUFBKLU-UHFFFAOYSA-N
XLogP9.51
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.79
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide (CID 138721978) is N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)NCC(F)(F)Cc2ccc(-c3cc(Cc4ccc(C(=O)NCCC(F)(F)c5ccc(-c6ccccc6F)cc5)cn4)ccc3F)cc2)cn1.
What is the InChIKey of N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide?
The InChIKey is NHQVHMPSUFBKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F6N4O2/c1-28-6-10-33(25-52-28)42(56)54-27-43(47,48)24-29-7-11-32(12-8-29)38-23-30(9-19-40(38)46)22-36-18-15-34(26-53-36)41(55)51-21-20-44(49,50)35-16-13-31(14-17-35)37-4-2-3-5-39(37)45/h2-19,23,25-26H,20-22,24,27H2,1H3,(H,51,55)(H,54,56).
What are the key properties of N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide?
N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide has a molecular weight of 766.79 g/mol, XLogP of 9.51, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-[[5-[[3,3-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]carbamoyl]-2-pyridinyl]methyl]-2-fluorophenyl]phenyl]-2,2-difluoropropyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 138721978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).