1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide

C27H25FN6O4S — CID 90116741

About 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide

1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 90116741) has the molecular formula C27H25FN6O4S and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 90116741
• Molecular Formula: C27H25FN6O4S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.16
• IUPAC Name: 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: NC(=O)C1(c2ccc(-c3cnc4[nH]cc(C(=O)c5cccc(NS(=O)(=O)N6CCCC6)c5F)c4c3)cn2)CC1
• InChI: InChI=1S/C27H25FN6O4S/c28-23-18(4-3-5-21(23)33-39(37,38)34-10-1-2-11-34)24(35)20-15-32-25-19(20)12-17(14-31-25)16-6-7-22(30-13-16)27(8-9-27)26(29)36/h3-7,12-15,33H,1-2,8-11H2,(H2,29,36)(H,31,32)
• InChIKey: TUMXIEXDDQSEHA-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 151.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 90116741) is 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccc(-c3cnc4[nH]cc(C(=O)c5cccc(NS(=O)(=O)N6CCCC6)c5F)c4c3)cn2)CC1.

What is the InChIKey of 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is TUMXIEXDDQSEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4S/c28-23-18(4-3-5-21(23)33-39(37,38)34-10-1-2-11-34)24(35)20-15-32-25-19(20)12-17(14-31-25)16-6-7-22(30-13-16)27(8-9-27)26(29)36/h3-7,12-15,33H,1-2,8-11H2,(H2,29,36)(H,31,32).

What are the key properties of 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide?

1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90116741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).