6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

C13H10ClF2N5O4S — CID 164908102

IUPAC6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)ncc1OC(F)F
InChIInChI=1S/C13H10ClF2N5O4S/c1-24-11-7(25-12(15)16)4-18-13(20-11)21-26(22,23)8-5-17-10-6(8)2-3-9(14)19-10/h2-5,12H,1H3,(H,17,19)(H,18,20,21)
InChIKeyQRUCLZPFCVPHKC-UHFFFAOYSA-N
MW405.77 g/mol
LogP2.42
Rot. Bonds6

About 6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 164908102) has the molecular formula C13H10ClF2N5O4S and a molecular weight of 405.77 g/mol. Its IUPAC name is 6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID164908102
Molecular FormulaC13H10ClF2N5O4S
Molecular Weight405.77 g/mol
Exact Mass405.01
IUPAC Name6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)ncc1OC(F)F
InChIInChI=1S/C13H10ClF2N5O4S/c1-24-11-7(25-12(15)16)4-18-13(20-11)21-26(22,23)8-5-17-10-6(8)2-3-9(14)19-10/h2-5,12H,1H3,(H,17,19)(H,18,20,21)
InChIKeyQRUCLZPFCVPHKC-UHFFFAOYSA-N
XLogP2.42
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 164908102) is 6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)ncc1OC(F)F.
What is the InChIKey of 6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is QRUCLZPFCVPHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N5O4S/c1-24-11-7(25-12(15)16)4-18-13(20-11)21-26(22,23)8-5-17-10-6(8)2-3-9(14)19-10/h2-5,12H,1H3,(H,17,19)(H,18,20,21).
What are the key properties of 6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 405.77 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(difluoromethoxy)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 164908102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).