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

C31H31FN4O5 — CID 57405223

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

N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide (PubChem CID 57405223) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
• PubChem CID: 57405223
• Molecular Formula: C31H31FN4O5
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.23
• IUPAC Name: N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
• InChI: InChI=1S/C31H31FN4O5/c1-19(2)15-27(35-30(39)25-5-3-4-14-33-25)31(40)36-29-17-21(28(38)18-37)16-26(34-29)20-6-10-23(11-7-20)41-24-12-8-22(32)9-13-24/h3-14,16-17,19,27-28,37-38H,15,18H2,1-2H3,(H,35,39)(H,34,36,40)/t27-,28+/m0/s1
• InChIKey: UXSBHEQBJCMEGJ-WUFINQPMSA-N
• XLogP: 4.88
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide (CID 57405223) is N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-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-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-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)Nc1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.

What is the InChIKey of N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?

The InChIKey is UXSBHEQBJCMEGJ-WUFINQPMSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-19(2)15-27(35-30(39)25-5-3-4-14-33-25)31(40)36-29-17-21(28(38)18-37)16-26(34-29)20-6-10-23(11-7-20)41-24-12-8-22(32)9-13-24/h3-14,16-17,19,27-28,37-38H,15,18H2,1-2H3,(H,35,39)(H,34,36,40)/t27-,28+/m0/s1.

What are the key properties of N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide?

N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 4.88, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 57405223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).