6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

C40H50ClF2N5O5 — CID 146476792

IUPAC6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)CC(C)(C)COCC(C)(C)CC4CCC4)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C40H50ClF2N5O5/c1-25(34-31(42)14-13-30(41)35(34)43)53-32-19-28(22-45-36(32)44)37(50)46-29-11-9-27(10-12-29)38(51)48-17-15-47(16-18-48)33(49)21-40(4,5)24-52-23-39(2,3)20-26-7-6-8-26/h9-14,19,22,25-26H,6-8,15-18,20-21,23-24H2,1-5H3,(H2,44,45)(H,46,50)/t25-/m1/s1
InChIKeyBTWMWATWAOURFE-RUZDIDTESA-N
MW754.32 g/mol
LogP7.92
Rot. Bonds14

About 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 146476792) has the molecular formula C40H50ClF2N5O5 and a molecular weight of 754.32 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID146476792
Molecular FormulaC40H50ClF2N5O5
Molecular Weight754.32 g/mol
Exact Mass753.35
IUPAC Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)CC(C)(C)COCC(C)(C)CC4CCC4)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C40H50ClF2N5O5/c1-25(34-31(42)14-13-30(41)35(34)43)53-32-19-28(22-45-36(32)44)37(50)46-29-11-9-27(10-12-29)38(51)48-17-15-47(16-18-48)33(49)21-40(4,5)24-52-23-39(2,3)20-26-7-6-8-26/h9-14,19,22,25-26H,6-8,15-18,20-21,23-24H2,1-5H3,(H2,44,45)(H,46,50)/t25-/m1/s1
InChIKeyBTWMWATWAOURFE-RUZDIDTESA-N
XLogP7.92
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.32
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 146476792) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)CC(C)(C)COCC(C)(C)CC4CCC4)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F.
What is the InChIKey of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is BTWMWATWAOURFE-RUZDIDTESA-N. The full InChI is InChI=1S/C40H50ClF2N5O5/c1-25(34-31(42)14-13-30(41)35(34)43)53-32-19-28(22-45-36(32)44)37(50)46-29-11-9-27(10-12-29)38(51)48-17-15-47(16-18-48)33(49)21-40(4,5)24-52-23-39(2,3)20-26-7-6-8-26/h9-14,19,22,25-26H,6-8,15-18,20-21,23-24H2,1-5H3,(H2,44,45)(H,46,50)/t25-/m1/s1.
What are the key properties of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 754.32 g/mol, XLogP of 7.92, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[4-(3-cyclobutyl-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146476792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).