6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

C17H17F4N5O3S — CID 164907876

IUPAC6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(C(F)F)ccc23)nc(C)c1CCC(F)F
InChIInChI=1S/C17H17F4N5O3S/c1-8-9(4-6-13(18)19)16(29-2)25-17(23-8)26-30(27,28)12-7-22-15-10(12)3-5-11(24-15)14(20)21/h3,5,7,13-14H,4,6H2,1-2H3,(H,22,24)(H,23,25,26)
InChIKeySDIVYGLJNMMYMI-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.61
Rot. Bonds8

About 6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 164907876) has the molecular formula C17H17F4N5O3S and a molecular weight of 447.41 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID164907876
Molecular FormulaC17H17F4N5O3S
Molecular Weight447.41 g/mol
Exact Mass447.10
IUPAC Name6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(C(F)F)ccc23)nc(C)c1CCC(F)F
InChIInChI=1S/C17H17F4N5O3S/c1-8-9(4-6-13(18)19)16(29-2)25-17(23-8)26-30(27,28)12-7-22-15-10(12)3-5-11(24-15)14(20)21/h3,5,7,13-14H,4,6H2,1-2H3,(H,22,24)(H,23,25,26)
InChIKeySDIVYGLJNMMYMI-UHFFFAOYSA-N
XLogP3.61
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225632
N-[6-[2-(difluoromethoxy)ethoxy]-5-fluoro-2-methoxy-3-pyridinyl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 150820961
6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225680
N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-6,8-dihydro-1H-furo[3,4-g]indole-3-sulfonamide
CID 164908427
6-chloro-N-[5-(difluoromethoxymethyl)-4-fluoro-6-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 170682438
6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225635
6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907955
N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide
CID 175989421
6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 169225712
6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907891
N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfonamide
CID 175989472
6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225691

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 164907876) is 6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(C(F)F)ccc23)nc(C)c1CCC(F)F.
What is the InChIKey of 6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is SDIVYGLJNMMYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N5O3S/c1-8-9(4-6-13(18)19)16(29-2)25-17(23-8)26-30(27,28)12-7-22-15-10(12)3-5-11(24-15)14(20)21/h3,5,7,13-14H,4,6H2,1-2H3,(H,22,24)(H,23,25,26).
What are the key properties of 6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 447.41 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 164907876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).