N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-3-carboxamide

C29H27FN4O3 — CID 57407350

IUPACN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H27FN4O3/c1-19(2)17-26(33-28(35)21-5-4-16-31-18-21)29(36)34-27-7-3-6-25(32-27)20-8-12-23(13-9-20)37-24-14-10-22(30)11-15-24/h3-16,18-19,26H,17H2,1-2H3,(H,33,35)(H,32,34,36)/t26-/m0/s1
InChIKeyGPVNYWRSZMPTGW-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-3-carboxamide

N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-3-carboxamide (PubChem CID 57407350) 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-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-3-carboxamide
PubChem CID57407350
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-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H27FN4O3/c1-19(2)17-26(33-28(35)21-5-4-16-31-18-21)29(36)34-27-7-3-6-25(32-27)20-8-12-23(13-9-20)37-24-14-10-22(30)11-15-24/h3-16,18-19,26H,17H2,1-2H3,(H,33,35)(H,32,34,36)/t26-/m0/s1
InChIKeyGPVNYWRSZMPTGW-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

Analyze N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-3-carboxamide with MolForge

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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-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-3-carboxamide (CID 57407350) is N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-3-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-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-3-carboxamide is CC(C)C[C@H](NC(=O)c1cccnc1)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-3-carboxamide?
The InChIKey is GPVNYWRSZMPTGW-SANMLTNESA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-19(2)17-26(33-28(35)21-5-4-16-31-18-21)29(36)34-27-7-3-6-25(32-27)20-8-12-23(13-9-20)37-24-14-10-22(30)11-15-24/h3-16,18-19,26H,17H2,1-2H3,(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-3-carboxamide?
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-3-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-3-carboxamide is sourced from PubChem (CID 57407350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).