N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide

C29H27FN4O3 — CID 57407347

IUPACN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H27FN4O3/c1-19(2)18-26(33-28(35)25-6-3-4-17-31-25)29(36)34-27-8-5-7-24(32-27)20-9-13-22(14-10-20)37-23-15-11-21(30)12-16-23/h3-17,19,26H,18H2,1-2H3,(H,33,35)(H,32,34,36)/t26-/m0/s1
InChIKeyOSYQUGJWENSPMC-SANMLTNESA-N
MW498.56 g/mol
LogP5.86
Rot. Bonds9

About N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide (PubChem CID 57407347) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
PubChem CID57407347
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC NameN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H27FN4O3/c1-19(2)18-26(33-28(35)25-6-3-4-17-31-25)29(36)34-27-8-5-7-24(32-27)20-9-13-22(14-10-20)37-23-15-11-21(30)12-16-23/h3-17,19,26H,18H2,1-2H3,(H,33,35)(H,32,34,36)/t26-/m0/s1
InChIKeyOSYQUGJWENSPMC-SANMLTNESA-N
XLogP5.86
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide (CID 57407347) is N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide is CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?
The InChIKey is OSYQUGJWENSPMC-SANMLTNESA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-19(2)18-26(33-28(35)25-6-3-4-17-31-25)29(36)34-27-8-5-7-24(32-27)20-9-13-22(14-10-20)37-23-15-11-21(30)12-16-23/h3-17,19,26H,18H2,1-2H3,(H,33,35)(H,32,34,36)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 57407347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).