N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

C21H14F4N4O4S — CID 66644438

IUPACN-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIInChI=1S/C21H14F4N4O4S/c1-33-20-16-14(9-26-19(16)27-10-28-20)18(30)13-3-2-4-15(17(13)22)29-34(31,32)12-7-5-11(6-8-12)21(23,24)25/h2-10,29H,1H3,(H,26,27,28)
InChIKeyDHBDYCKHLDJWCI-UHFFFAOYSA-N
MW494.43 g/mol
LogP4.16
Rot. Bonds6

About N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 66644438) has the molecular formula C21H14F4N4O4S and a molecular weight of 494.43 g/mol. Its IUPAC name is N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID66644438
Molecular FormulaC21H14F4N4O4S
Molecular Weight494.43 g/mol
Exact Mass494.07
IUPAC NameN-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIInChI=1S/C21H14F4N4O4S/c1-33-20-16-14(9-26-19(16)27-10-28-20)18(30)13-3-2-4-15(17(13)22)29-34(31,32)12-7-5-11(6-8-12)21(23,24)25/h2-10,29H,1H3,(H,26,27,28)
InChIKeyDHBDYCKHLDJWCI-UHFFFAOYSA-N
XLogP4.16
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 66644438) is N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is COc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12.
What is the InChIKey of N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DHBDYCKHLDJWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O4S/c1-33-20-16-14(9-26-19(16)27-10-28-20)18(30)13-3-2-4-15(17(13)22)29-34(31,32)12-7-5-11(6-8-12)21(23,24)25/h2-10,29H,1H3,(H,26,27,28).
What are the key properties of N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 494.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66644438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).