6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

C42H56ClF2N5O3 — CID 146476856

IUPAC6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(CC(C)(C)CCCC(C)(C)CC4CCCCC4)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C42H56ClF2N5O3/c1-28(36-34(44)17-16-33(43)37(36)45)53-35-24-31(26-47-38(35)46)39(51)48-32-14-12-30(13-15-32)40(52)50-22-20-49(21-23-50)27-42(4,5)19-9-18-41(2,3)25-29-10-7-6-8-11-29/h12-17,24,26,28-29H,6-11,18-23,25,27H2,1-5H3,(H2,46,47)(H,48,51)/t28-/m1/s1
InChIKeyIQLDIKIASLEBLA-MUUNZHRXSA-N
MW752.39 g/mol
LogP9.94
Rot. Bonds14

About 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 146476856) has the molecular formula C42H56ClF2N5O3 and a molecular weight of 752.39 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID146476856
Molecular FormulaC42H56ClF2N5O3
Molecular Weight752.39 g/mol
Exact Mass751.40
IUPAC Name6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(CC(C)(C)CCCC(C)(C)CC4CCCCC4)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C42H56ClF2N5O3/c1-28(36-34(44)17-16-33(43)37(36)45)53-35-24-31(26-47-38(35)46)39(51)48-32-14-12-30(13-15-32)40(52)50-22-20-49(21-23-50)27-42(4,5)19-9-18-41(2,3)25-29-10-7-6-8-11-29/h12-17,24,26,28-29H,6-11,18-23,25,27H2,1-5H3,(H2,46,47)(H,48,51)/t28-/m1/s1
InChIKeyIQLDIKIASLEBLA-MUUNZHRXSA-N
XLogP9.94
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.39
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide with MolForge

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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-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)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-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 146476856) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)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-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)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-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(CC(C)(C)CCCC(C)(C)CC4CCCCC4)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-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is IQLDIKIASLEBLA-MUUNZHRXSA-N. The full InChI is InChI=1S/C42H56ClF2N5O3/c1-28(36-34(44)17-16-33(43)37(36)45)53-35-24-31(26-47-38(35)46)39(51)48-32-14-12-30(13-15-32)40(52)50-22-20-49(21-23-50)27-42(4,5)19-9-18-41(2,3)25-29-10-7-6-8-11-29/h12-17,24,26,28-29H,6-11,18-23,25,27H2,1-5H3,(H2,46,47)(H,48,51)/t28-/m1/s1.
What are the key properties of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 752.39 g/mol, XLogP of 9.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 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-(7-cyclohexyl-2,2,6,6-tetramethylheptyl)piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146476856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).