N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide

C30H32F4N4O2 — CID 166929472

About N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide

N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 166929472) has the molecular formula C30H32F4N4O2 and a molecular weight of 556.60 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 166929472
• Molecular Formula: C30H32F4N4O2
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.25
• IUPAC Name: N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: C=C(C)c1cnc(-c2cc(C(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)NC[C@@H](O)CC1CCCCC1
• InChI: InChI=1S/C30H32F4N4O2/c1-18(2)23-17-36-27(22-13-20(30(32,33)34)8-9-25(22)31)14-28(23)38-26-10-11-35-16-24(26)29(40)37-15-21(39)12-19-6-4-3-5-7-19/h8-11,13-14,16-17,19,21,39H,1,3-7,12,15H2,2H3,(H,37,40)(H,35,36,38)/t21-/m0/s1
• InChIKey: FXNNKENKNOXHEK-NRFANRHFSA-N
• XLogP: 7.14
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide (CID 166929472) is N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide is C=C(C)c1cnc(-c2cc(C(F)(F)F)ccc2F)cc1Nc1ccncc1C(=O)NC[C@@H](O)CC1CCCCC1.

What is the InChIKey of N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide?

The InChIKey is FXNNKENKNOXHEK-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32F4N4O2/c1-18(2)23-17-36-27(22-13-20(30(32,33)34)8-9-25(22)31)14-28(23)38-26-10-11-35-16-24(26)29(40)37-15-21(39)12-19-6-4-3-5-7-19/h8-11,13-14,16-17,19,21,39H,1,3-7,12,15H2,2H3,(H,37,40)(H,35,36,38)/t21-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide?

N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-2-hydroxypropyl]-4-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 166929472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).