N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

C47H43F4N5O2 — CID 138722225

IUPACN-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)CN2CCC(c3ccc(-c4cc(Cc5ccc(C(=O)NCC(F)(F)Cc6ccc(-c7ccccc7F)cc6)cn5)ccc4F)cc3)CC2)cn1
InChIInChI=1S/C47H43F4N5O2/c1-31-6-17-40(28-52-31)55-45(57)29-56-22-20-35(21-23-56)34-12-14-37(15-13-34)42-25-33(9-19-44(42)49)24-39-18-16-38(27-53-39)46(58)54-30-47(50,51)26-32-7-10-36(11-8-32)41-4-2-3-5-43(41)48/h2-19,25,27-28,35H,20-24,26,29-30H2,1H3,(H,54,58)(H,55,57)
InChIKeyGJFNMZUYOJZMBZ-UHFFFAOYSA-N
MW785.89 g/mol
LogP9.41
Rot. Bonds13

About N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 138722225) has the molecular formula C47H43F4N5O2 and a molecular weight of 785.89 g/mol. Its IUPAC name is N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID138722225
Molecular FormulaC47H43F4N5O2
Molecular Weight785.89 g/mol
Exact Mass785.34
IUPAC NameN-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)CN2CCC(c3ccc(-c4cc(Cc5ccc(C(=O)NCC(F)(F)Cc6ccc(-c7ccccc7F)cc6)cn5)ccc4F)cc3)CC2)cn1
InChIInChI=1S/C47H43F4N5O2/c1-31-6-17-40(28-52-31)55-45(57)29-56-22-20-35(21-23-56)34-12-14-37(15-13-34)42-25-33(9-19-44(42)49)24-39-18-16-38(27-53-39)46(58)54-30-47(50,51)26-32-7-10-36(11-8-32)41-4-2-3-5-43(41)48/h2-19,25,27-28,35H,20-24,26,29-30H2,1H3,(H,54,58)(H,55,57)
InChIKeyGJFNMZUYOJZMBZ-UHFFFAOYSA-N
XLogP9.41
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.89
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 138722225) is N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is Cc1ccc(NC(=O)CN2CCC(c3ccc(-c4cc(Cc5ccc(C(=O)NCC(F)(F)Cc6ccc(-c7ccccc7F)cc6)cn5)ccc4F)cc3)CC2)cn1.
What is the InChIKey of N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is GJFNMZUYOJZMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43F4N5O2/c1-31-6-17-40(28-52-31)55-45(57)29-56-22-20-35(21-23-56)34-12-14-37(15-13-34)42-25-33(9-19-44(42)49)24-39-18-16-38(27-53-39)46(58)54-30-47(50,51)26-32-7-10-36(11-8-32)41-4-2-3-5-43(41)48/h2-19,25,27-28,35H,20-24,26,29-30H2,1H3,(H,54,58)(H,55,57).
What are the key properties of N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 785.89 g/mol, XLogP of 9.41, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-3-[4-(2-fluorophenyl)phenyl]propyl]-6-[[4-fluoro-3-[4-[1-[2-[(6-methyl-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 138722225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).