[cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate

C21H18F5N3O4S — CID 87524400

IUPAC[cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
SMILESO=C(ON(C1CCCC1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1)C(F)(F)F
InChIInChI=1S/C21H18F5N3O4S/c22-18(23)17-11-16-15(9-10-27-19(16)28-17)12-5-7-14(8-6-12)34(31,32)29(13-3-1-2-4-13)33-20(30)21(24,25)26/h5-11,13,18H,1-4H2,(H,27,28)
InChIKeyFAMSWGBUGCPXAE-UHFFFAOYSA-N
MW503.45 g/mol
LogP5.12
Rot. Bonds6

About [cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate

[cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 87524400) has the molecular formula C21H18F5N3O4S and a molecular weight of 503.45 g/mol. Its IUPAC name is [cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
PubChem CID87524400
Molecular FormulaC21H18F5N3O4S
Molecular Weight503.45 g/mol
Exact Mass503.09
IUPAC Name[cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
SMILESO=C(ON(C1CCCC1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1)C(F)(F)F
InChIInChI=1S/C21H18F5N3O4S/c22-18(23)17-11-16-15(9-10-27-19(16)28-17)12-5-7-14(8-6-12)34(31,32)29(13-3-1-2-4-13)33-20(30)21(24,25)26/h5-11,13,18H,1-4H2,(H,27,28)
InChIKeyFAMSWGBUGCPXAE-UHFFFAOYSA-N
XLogP5.12
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 87524400) is [cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate is O=C(ON(C1CCCC1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1)C(F)(F)F.
What is the InChIKey of [cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is FAMSWGBUGCPXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O4S/c22-18(23)17-11-16-15(9-10-27-19(16)28-17)12-5-7-14(8-6-12)34(31,32)29(13-3-1-2-4-13)33-20(30)21(24,25)26/h5-11,13,18H,1-4H2,(H,27,28).
What are the key properties of [cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
[cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 503.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87524400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).