1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid

C27H23F2N5O5S — CID 90117039

IUPAC1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESO=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3ccc(C4(C(=O)O)CC4)nc3)cc12
InChIInChI=1S/C27H23F2N5O5S/c28-19-4-5-20(33-40(38,39)34-9-1-2-10-34)23(29)22(19)24(35)18-14-32-25-17(18)11-16(13-31-25)15-3-6-21(30-12-15)27(7-8-27)26(36)37/h3-6,11-14,33H,1-2,7-10H2,(H,31,32)(H,36,37)
InChIKeyNVGQAJBCVBWNGT-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.00
Rot. Bonds8

About 1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid

1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 90117039) has the molecular formula C27H23F2N5O5S and a molecular weight of 567.57 g/mol. Its IUPAC name is 1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID90117039
Molecular FormulaC27H23F2N5O5S
Molecular Weight567.57 g/mol
Exact Mass567.14
IUPAC Name1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESO=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3ccc(C4(C(=O)O)CC4)nc3)cc12
InChIInChI=1S/C27H23F2N5O5S/c28-19-4-5-20(33-40(38,39)34-9-1-2-10-34)23(29)22(19)24(35)18-14-32-25-17(18)11-16(13-31-25)15-3-6-21(30-12-15)27(7-8-27)26(36)37/h3-6,11-14,33H,1-2,7-10H2,(H,31,32)(H,36,37)
InChIKeyNVGQAJBCVBWNGT-UHFFFAOYSA-N
XLogP4.00
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 90117039) is 1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid is O=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3ccc(C4(C(=O)O)CC4)nc3)cc12.
What is the InChIKey of 1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is NVGQAJBCVBWNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O5S/c28-19-4-5-20(33-40(38,39)34-9-1-2-10-34)23(29)22(19)24(35)18-14-32-25-17(18)11-16(13-31-25)15-3-6-21(30-12-15)27(7-8-27)26(36)37/h3-6,11-14,33H,1-2,7-10H2,(H,31,32)(H,36,37).
What are the key properties of 1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid?
1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 567.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90117039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).