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

C32H28FN5O3S2 — CID 24957734

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

N-[2-(1,3-dioxolan-2-yl)-2,2-diphenylethyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24957734) has the molecular formula C32H28FN5O3S2 and a molecular weight of 613.74 g/mol. Its IUPAC name is N-[2-(1,3-dioxolan-2-yl)-2,2-diphenylethyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-dioxolan-2-yl)-2,2-diphenylethyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• PubChem CID: 24957734
• Molecular Formula: C32H28FN5O3S2
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.16
• IUPAC Name: N-[2-(1,3-dioxolan-2-yl)-2,2-diphenylethyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC(c4ccccc4)(c4ccccc4)C4OCCO4)c3F)s2)c1
• InChI: InChI=1S/C32H28FN5O3S2/c1-21-12-14-34-25(18-21)38-31-36-19-26(43-31)42-24-13-15-35-28(27(24)33)29(39)37-20-32(30-40-16-17-41-30,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,18-19,30H,16-17,20H2,1H3,(H,37,39)(H,34,36,38)
• InChIKey: ZOBWHQPVYLLSLN-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-(1,3-dioxolan-2-yl)-2,2-diphenylethyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24957734) is N-[2-(1,3-dioxolan-2-yl)-2,2-diphenylethyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[2-(1,3-dioxolan-2-yl)-2,2-diphenylethyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC(c4ccccc4)(c4ccccc4)C4OCCO4)c3F)s2)c1.

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

The InChIKey is ZOBWHQPVYLLSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O3S2/c1-21-12-14-34-25(18-21)38-31-36-19-26(43-31)42-24-13-15-35-28(27(24)33)29(39)37-20-32(30-40-16-17-41-30,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,18-19,30H,16-17,20H2,1H3,(H,37,39)(H,34,36,38).

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

N-[2-(1,3-dioxolan-2-yl)-2,2-diphenylethyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 613.74 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-dioxolan-2-yl)-2,2-diphenylethyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24957734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).