3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C33H33FN6O2S2 — CID 24957736

About 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24957736) has the molecular formula C33H33FN6O2S2 and a molecular weight of 628.80 g/mol. Its IUPAC name is 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• PubChem CID: 24957736
• Molecular Formula: C33H33FN6O2S2
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.21
• IUPAC Name: 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC(CN(C)CCO)(c4ccccc4)c4ccccc4)c3F)s2)c1
• InChI: InChI=1S/C33H33FN6O2S2/c1-23-13-15-35-27(19-23)39-32-37-20-28(44-32)43-26-14-16-36-30(29(26)34)31(42)38-21-33(22-40(2)17-18-41,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,19-20,41H,17-18,21-22H2,1-2H3,(H,38,42)(H,35,37,39)
• InChIKey: OMYCOEIBMUNISJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The IUPAC name of 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24957736) is 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The canonical SMILES for 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC(CN(C)CCO)(c4ccccc4)c4ccccc4)c3F)s2)c1.

What is the InChIKey of 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The InChIKey is OMYCOEIBMUNISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O2S2/c1-23-13-15-35-27(19-23)39-32-37-20-28(44-32)43-26-14-16-36-30(29(26)34)31(42)38-21-33(22-40(2)17-18-41,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,19-20,41H,17-18,21-22H2,1-2H3,(H,38,42)(H,35,37,39).

What are the key properties of 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 628.80 g/mol, XLogP of 5.92, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-[2-hydroxyethyl(methyl)amino]-2,2-diphenylpropyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24957736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).