N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide

C18H15BrF2N4O3S — CID 67155881

IUPACN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide
SMILESO=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CC2CC2)c1F
InChIInChI=1S/C18H15BrF2N4O3S/c19-12-7-23-17-11(12)5-10(6-22-17)24-18(26)15-13(20)3-4-14(16(15)21)25-29(27,28)8-9-1-2-9/h3-7,9,25H,1-2,8H2,(H,22,23)(H,24,26)
InChIKeyKEEDOYPXLPDHBL-UHFFFAOYSA-N
MW485.31 g/mol
LogP4.01
Rot. Bonds6

About N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide

N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide (PubChem CID 67155881) has the molecular formula C18H15BrF2N4O3S and a molecular weight of 485.31 g/mol. Its IUPAC name is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide
PubChem CID67155881
Molecular FormulaC18H15BrF2N4O3S
Molecular Weight485.31 g/mol
Exact Mass484.00
IUPAC NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide
SMILESO=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CC2CC2)c1F
InChIInChI=1S/C18H15BrF2N4O3S/c19-12-7-23-17-11(12)5-10(6-22-17)24-18(26)15-13(20)3-4-14(16(15)21)25-29(27,28)8-9-1-2-9/h3-7,9,25H,1-2,8H2,(H,22,23)(H,24,26)
InChIKeyKEEDOYPXLPDHBL-UHFFFAOYSA-N
XLogP4.01
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide?
The IUPAC name of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide (CID 67155881) is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide.
What is the SMILES notation for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide?
The canonical SMILES for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide is O=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CC2CC2)c1F.
What is the InChIKey of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide?
The InChIKey is KEEDOYPXLPDHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N4O3S/c19-12-7-23-17-11(12)5-10(6-22-17)24-18(26)15-13(20)3-4-14(16(15)21)25-29(27,28)8-9-1-2-9/h3-7,9,25H,1-2,8H2,(H,22,23)(H,24,26).
What are the key properties of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide?
N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide has a molecular weight of 485.31 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(cyclopropylmethylsulfonylamino)-2,6-difluorobenzamide is sourced from PubChem (CID 67155881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).