4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide

C34H41FN8O3S2 — CID 59200358

About 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide

4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide (PubChem CID 59200358) has the molecular formula C34H41FN8O3S2 and a molecular weight of 692.89 g/mol. Its IUPAC name is 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide
• PubChem CID: 59200358
• Molecular Formula: C34H41FN8O3S2
• Molecular Weight: 692.89 g/mol
• Exact Mass: 692.27
• IUPAC Name: 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide
• SMILES: CCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(NC4CCN(C(=O)CN(C)C)CC4)cn3)s2)c1F)c1ccccc1
• InChI: InChI=1S/C34H41FN8O3S2/c1-4-15-34(46,23-8-6-5-7-9-23)22-39-32(45)31-30(35)26(12-16-36-31)47-29-20-38-33(48-29)41-27-11-10-25(19-37-27)40-24-13-17-43(18-14-24)28(44)21-42(2)3/h5-12,16,19-20,24,40,46H,4,13-15,17-18,21-22H2,1-3H3,(H,39,45)(H,37,38,41)
• InChIKey: UYCWFZZIZIIQBB-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 135.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.89
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide?

The IUPAC name of 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide (CID 59200358) is 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide is CCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(NC4CCN(C(=O)CN(C)C)CC4)cn3)s2)c1F)c1ccccc1.

What is the InChIKey of 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide?

The InChIKey is UYCWFZZIZIIQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O3S2/c1-4-15-34(46,23-8-6-5-7-9-23)22-39-32(45)31-30(35)26(12-16-36-31)47-29-20-38-33(48-29)41-27-11-10-25(19-37-27)40-24-13-17-43(18-14-24)28(44)21-42(2)3/h5-12,16,19-20,24,40,46H,4,13-15,17-18,21-22H2,1-3H3,(H,39,45)(H,37,38,41).

What are the key properties of 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide?

4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide has a molecular weight of 692.89 g/mol, XLogP of 5.35, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide is sourced from PubChem (CID 59200358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).