4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one

C80H66ClF4N27O4S — CID 158541136

About 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one

4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one (PubChem CID 158541136) has the molecular formula C80H66ClF4N27O4S and a molecular weight of 1613.10 g/mol. Its IUPAC name is 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one
• PubChem CID: 158541136
• Molecular Formula: C80H66ClF4N27O4S
• Molecular Weight: 1613.10 g/mol
• Exact Mass: 1611.51
• IUPAC Name: 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one
• SMILES: Cc1cc(Nc2ccnc(Cc3ccc4c(=O)[nH][nH]c4c3)c2)n[nH]1.Cc1cc(Nc2nc(-c3ccc4[nH][nH]c(=O)c4c3Cl)nc(C)c2C)n[nH]1.O=c1[nH][nH]c2cc(CSc3cc(Nc4n[nH]c5ccccc45)c4ccccc4n3)ccc12.O=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccc(F)cc56)n3)CCNC4)c(C(F)(F)F)c12
• InChI: InChI=1S/C24H18N6OS.C22H16F4N8O.C17H16ClN7O.C17H16N6O/c31-24-17-10-9-14(11-21(17)28-30-24)13-32-22-12-20(15-5-1-3-7-18(15)25-22)26-23-16-6-2-4-8-19(16)27-29-23;23-9-1-3-13-12(7-9)20(33-31-13)30-18-10-5-6-27-8-15(10)28-19(29-18)11-2-4-14-16(21(35)34-32-14)17(11)22(24,25)26;1-7-6-12(24-22-7)20-15-8(2)9(3)19-16(21-15)10-4-5-11-13(14(10)18)17(26)25-23-11;1-10-6-16(22-20-10)19-12-4-5-18-13(9-12)7-11-2-3-14-15(8-11)21-23-17(14)24/h1-12H,13H2,(H2,28,30,31)(H2,25,26,27,29);1-4,7,27H,5-6,8H2,(H2,32,34,35)(H2,28,29,30,31,33);4-6H,1-3H3,(H2,23,25,26)(H2,19,20,21,22,24);2-6,8-9H,7H2,1H3,(H2,21,23,24)(H2,18,19,20,22)
• InChIKey: HONLZALZTFPQGV-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 446.81 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1613.10
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one?

The IUPAC name of 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one (CID 158541136) is 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one.

What is the SMILES notation for 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one?

The canonical SMILES for 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one is Cc1cc(Nc2ccnc(Cc3ccc4c(=O)[nH][nH]c4c3)c2)n[nH]1.Cc1cc(Nc2nc(-c3ccc4[nH][nH]c(=O)c4c3Cl)nc(C)c2C)n[nH]1.O=c1[nH][nH]c2cc(CSc3cc(Nc4n[nH]c5ccccc45)c4ccccc4n3)ccc12.O=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccc(F)cc56)n3)CCNC4)c(C(F)(F)F)c12.

What is the InChIKey of 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one?

The InChIKey is HONLZALZTFPQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6OS.C22H16F4N8O.C17H16ClN7O.C17H16N6O/c31-24-17-10-9-14(11-21(17)28-30-24)13-32-22-12-20(15-5-1-3-7-18(15)25-22)26-23-16-6-2-4-8-19(16)27-29-23;23-9-1-3-13-12(7-9)20(33-31-13)30-18-10-5-6-27-8-15(10)28-19(29-18)11-2-4-14-16(21(35)34-32-14)17(11)22(24,25)26;1-7-6-12(24-22-7)20-15-8(2)9(3)19-16(21-15)10-4-5-11-13(14(10)18)17(26)25-23-11;1-10-6-16(22-20-10)19-12-4-5-18-13(9-12)7-11-2-3-14-15(8-11)21-23-17(14)24/h1-12H,13H2,(H2,28,30,31)(H2,25,26,27,29);1-4,7,27H,5-6,8H2,(H2,32,34,35)(H2,28,29,30,31,33);4-6H,1-3H3,(H2,23,25,26)(H2,19,20,21,22,24);2-6,8-9H,7H2,1H3,(H2,21,23,24)(H2,18,19,20,22).

What are the key properties of 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one?

4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one has a molecular weight of 1613.10 g/mol, XLogP of 15.03, 15 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,2-dihydroindazol-3-one;5-[4-[(5-fluoro-1H-indazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one;6-[[4-(1H-indazol-3-ylamino)quinolin-2-yl]sulfanylmethyl]-1,2-dihydroindazol-3-one;6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 158541136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).