N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide

C31H31ClFN7O3S — CID 59506915

About N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide

N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide (PubChem CID 59506915) has the molecular formula C31H31ClFN7O3S and a molecular weight of 636.15 g/mol. Its IUPAC name is N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide
• PubChem CID: 59506915
• Molecular Formula: C31H31ClFN7O3S
• Molecular Weight: 636.15 g/mol
• Exact Mass: 635.19
• IUPAC Name: N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide
• SMILES: CCN1CCN(CC(=O)Nc2nc3ccc(Oc4cc(NC(=O)c5cccc(C(C)(C)C#N)c5)c(F)cc4Cl)nc3s2)CC1
• InChI: InChI=1S/C31H31ClFN7O3S/c1-4-39-10-12-40(13-11-39)17-26(41)37-30-36-23-8-9-27(38-29(23)44-30)43-25-16-24(22(33)15-21(25)32)35-28(42)19-6-5-7-20(14-19)31(2,3)18-34/h5-9,14-16H,4,10-13,17H2,1-3H3,(H,35,42)(H,36,37,41)
• InChIKey: MJKFOFDMVRIHMK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 123.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.15
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide?

The IUPAC name of N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide (CID 59506915) is N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide.

What is the SMILES notation for N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide?

The canonical SMILES for N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide is CCN1CCN(CC(=O)Nc2nc3ccc(Oc4cc(NC(=O)c5cccc(C(C)(C)C#N)c5)c(F)cc4Cl)nc3s2)CC1.

What is the InChIKey of N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide?

The InChIKey is MJKFOFDMVRIHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O3S/c1-4-39-10-12-40(13-11-39)17-26(41)37-30-36-23-8-9-27(38-29(23)44-30)43-25-16-24(22(33)15-21(25)32)35-28(42)19-6-5-7-20(14-19)31(2,3)18-34/h5-9,14-16H,4,10-13,17H2,1-3H3,(H,35,42)(H,36,37,41).

What are the key properties of N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide?

N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide has a molecular weight of 636.15 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide is sourced from PubChem (CID 59506915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).