N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide

C30H27FN8O3S — CID 172601049

IUPACN-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
SMILESCc1c(-c2nccc3cnc(Nc4ccc(S(=O)(=O)Nc5nccc(F)n5)cc4)cc23)ccc2c1cnn2CC(C)(C)O
InChIInChI=1S/C30H27FN8O3S/c1-18-22(8-9-25-24(18)16-35-39(25)17-30(2,3)40)28-23-14-27(34-15-19(23)10-12-32-28)36-20-4-6-21(7-5-20)43(41,42)38-29-33-13-11-26(31)37-29/h4-16,40H,17H2,1-3H3,(H,34,36)(H,33,37,38)
InChIKeyGHLIPCYWVBYCNS-UHFFFAOYSA-N
MW598.66 g/mol
LogP5.20
Rot. Bonds8

About N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide

N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide (PubChem CID 172601049) has the molecular formula C30H27FN8O3S and a molecular weight of 598.66 g/mol. Its IUPAC name is N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
PubChem CID172601049
Molecular FormulaC30H27FN8O3S
Molecular Weight598.66 g/mol
Exact Mass598.19
IUPAC NameN-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
SMILESCc1c(-c2nccc3cnc(Nc4ccc(S(=O)(=O)Nc5nccc(F)n5)cc4)cc23)ccc2c1cnn2CC(C)(C)O
InChIInChI=1S/C30H27FN8O3S/c1-18-22(8-9-25-24(18)16-35-39(25)17-30(2,3)40)28-23-14-27(34-15-19(23)10-12-32-28)36-20-4-6-21(7-5-20)43(41,42)38-29-33-13-11-26(31)37-29/h4-16,40H,17H2,1-3H3,(H,34,36)(H,33,37,38)
InChIKeyGHLIPCYWVBYCNS-UHFFFAOYSA-N
XLogP5.20
TPSA147.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
CID 172600868
N-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
CID 172600464
N-[4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 172600371
4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
CID 172600752
1-[5-[7-[4-[hydroxy(piperidin-1-ylsulfanyl)amino]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]-2-methylpropan-2-ol
CID 172600843
N-(5-methyl-6-morpholin-4-yl-2-pyridinyl)-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
CID 172600640
2-[[5-[7-[4-[N-[tert-butyl(dimethyl)silyl]-S-(ethylamino)sulfonimidoyl]anilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 172600097
2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol
CID 172600629
1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[7-[4-(pyrimidin-2-ylamino)sulfanylanilino]-2,6-naphthyridin-1-yl]indazol-1-yl]methyl]propan-2-ol
CID 172600625
N-benzyl-4-[[5-[4-methyl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]indazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfinamide
CID 172600077
1,1,1,3,3,3-hexafluoro-2-[[5-[7-[4-(3-methoxyanilino)sulfanylanilino]-2,6-naphthyridin-1-yl]-4-methylindazol-1-yl]methyl]propan-2-ol
CID 172601043
5-(2,4-dimethylindazol-5-yl)-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600926

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?
The IUPAC name of N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide (CID 172601049) is N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide is Cc1c(-c2nccc3cnc(Nc4ccc(S(=O)(=O)Nc5nccc(F)n5)cc4)cc23)ccc2c1cnn2CC(C)(C)O.
What is the InChIKey of N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?
The InChIKey is GHLIPCYWVBYCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O3S/c1-18-22(8-9-25-24(18)16-35-39(25)17-30(2,3)40)28-23-14-27(34-15-19(23)10-12-32-28)36-20-4-6-21(7-5-20)43(41,42)38-29-33-13-11-26(31)37-29/h4-16,40H,17H2,1-3H3,(H,34,36)(H,33,37,38).
What are the key properties of N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?
N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide has a molecular weight of 598.66 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 172601049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).