1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C33H35FN6O4S — CID 71541834

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 71541834) has the molecular formula C33H35FN6O4S and a molecular weight of 630.75 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• PubChem CID: 71541834
• Molecular Formula: C33H35FN6O4S
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.24
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC(C(=O)N6CC[C@H](O)C6)C5)cn4)sc23)c(F)c1)NC1CC1
• InChI: InChI=1S/C33H35FN6O4S/c34-25-14-23(38-33(43)37-22-4-5-22)6-8-28(25)44-29-9-11-35-27-15-30(45-31(27)29)26-7-3-20(16-36-26)17-39-12-1-2-21(18-39)32(42)40-13-10-24(41)19-40/h3,6-9,11,14-16,21-22,24,41H,1-2,4-5,10,12-13,17-19H2,(H2,37,38,43)/t21?,24-/m0/s1
• InChIKey: WZMRFTIMLUAVBH-FHZUCYEKSA-N
• XLogP: 5.38
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 71541834) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC(C(=O)N6CC[C@H](O)C6)C5)cn4)sc23)c(F)c1)NC1CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The InChIKey is WZMRFTIMLUAVBH-FHZUCYEKSA-N. The full InChI is InChI=1S/C33H35FN6O4S/c34-25-14-23(38-33(43)37-22-4-5-22)6-8-28(25)44-29-9-11-35-27-15-30(45-31(27)29)26-7-3-20(16-36-26)17-39-12-1-2-21(18-39)32(42)40-13-10-24(41)19-40/h3,6-9,11,14-16,21-22,24,41H,1-2,4-5,10,12-13,17-19H2,(H2,37,38,43)/t21?,24-/m0/s1.

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 630.75 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 71541834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).