N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide

C27H17ClF3N7O2S — CID 154656515

IUPACN-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide
SMILESO=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2cc1NS(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H17ClF3N7O2S/c28-18-9-16(8-17-12-33-37-22(17)18)24-23(15-4-2-1-3-5-15)35-25-19(34-24)10-20(26(39)36-25)38-41(40)13-14-6-7-21(32-11-14)27(29,30)31/h1-12,38H,13H2,(H,33,37)(H,35,36,39)
InChIKeyNJLZFAPHINKSNC-UHFFFAOYSA-N
MW595.99 g/mol
LogP5.87
Rot. Bonds6

About N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide

N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide (PubChem CID 154656515) has the molecular formula C27H17ClF3N7O2S and a molecular weight of 595.99 g/mol. Its IUPAC name is N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide.

Molecular Properties

Compound NameN-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide
PubChem CID154656515
Molecular FormulaC27H17ClF3N7O2S
Molecular Weight595.99 g/mol
Exact Mass595.08
IUPAC NameN-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide
SMILESO=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2cc1NS(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H17ClF3N7O2S/c28-18-9-16(8-17-12-33-37-22(17)18)24-23(15-4-2-1-3-5-15)35-25-19(34-24)10-20(26(39)36-25)38-41(40)13-14-6-7-21(32-11-14)27(29,30)31/h1-12,38H,13H2,(H,33,37)(H,35,36,39)
InChIKeyNJLZFAPHINKSNC-UHFFFAOYSA-N
XLogP5.87
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.99
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide?
The IUPAC name of N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide (CID 154656515) is N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide.
What is the SMILES notation for N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide?
The canonical SMILES for N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide is O=c1[nH]c2nc(-c3ccccc3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2cc1NS(=O)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide?
The InChIKey is NJLZFAPHINKSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3N7O2S/c28-18-9-16(8-17-12-33-37-22(17)18)24-23(15-4-2-1-3-5-15)35-25-19(34-24)10-20(26(39)36-25)38-41(40)13-14-6-7-21(32-11-14)27(29,30)31/h1-12,38H,13H2,(H,33,37)(H,35,36,39).
What are the key properties of N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide?
N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide has a molecular weight of 595.99 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-1H-indazol-5-yl)-6-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfinamide is sourced from PubChem (CID 154656515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).