benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine

C94H76F12N24O4S — CID 161025460

IUPACbenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESCS(=O)(=O)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1.Cc1cc(Nc2nc(-c3ccccc3C(F)(F)F)nc3ncccc23)n[nH]1.FC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3ccccc23)c2cnccc2n1.O=C(OCc1ccccc1)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C31H27F3N6O2.C24H23F3N6O2S.C21H13F3N6.C18H13F3N6/c32-31(33,34)23-14-6-4-12-21(23)28-35-25(18-27(36-28)37-29-22-13-5-7-15-24(22)38-39-29)26-16-8-9-17-40(26)30(41)42-19-20-10-2-1-3-11-20;1-36(34,35)33-13-7-6-12-20(33)19-14-21(30-23-16-9-3-5-11-18(16)31-32-23)29-22(28-19)15-8-2-4-10-17(15)24(25,26)27;22-21(23,24)15-7-3-1-5-12(15)18-26-16-9-10-25-11-14(16)19(27-18)28-20-13-6-2-4-8-17(13)29-30-20;1-10-9-14(27-26-10)23-17-12-6-4-8-22-15(12)24-16(25-17)11-5-2-3-7-13(11)18(19,20)21/h1-7,10-15,18,26H,8-9,16-17,19H2,(H2,35,36,37,38,39);2-5,8-11,14,20H,6-7,12-13H2,1H3,(H2,28,29,30,31,32);1-11H,(H2,26,27,28,29,30);2-9H,1H3,(H2,22,23,24,25,26,27)
InChIKeyTYXLSYZRPCSHJM-UHFFFAOYSA-N
MW1865.85 g/mol
LogP22.73
Rot. Bonds17

About benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine

benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (PubChem CID 161025460) has the molecular formula C94H76F12N24O4S and a molecular weight of 1865.85 g/mol. Its IUPAC name is benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.

Molecular Properties

Compound Namebenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
PubChem CID161025460
Molecular FormulaC94H76F12N24O4S
Molecular Weight1865.85 g/mol
Exact Mass1864.60
IUPAC Namebenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESCS(=O)(=O)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1.Cc1cc(Nc2nc(-c3ccccc3C(F)(F)F)nc3ncccc23)n[nH]1.FC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3ccccc23)c2cnccc2n1.O=C(OCc1ccccc1)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C31H27F3N6O2.C24H23F3N6O2S.C21H13F3N6.C18H13F3N6/c32-31(33,34)23-14-6-4-12-21(23)28-35-25(18-27(36-28)37-29-22-13-5-7-15-24(22)38-39-29)26-16-8-9-17-40(26)30(41)42-19-20-10-2-1-3-11-20;1-36(34,35)33-13-7-6-12-20(33)19-14-21(30-23-16-9-3-5-11-18(16)31-32-23)29-22(28-19)15-8-2-4-10-17(15)24(25,26)27;22-21(23,24)15-7-3-1-5-12(15)18-26-16-9-10-25-11-14(16)19(27-18)28-20-13-6-2-4-8-17(13)29-30-20;1-10-9-14(27-26-10)23-17-12-6-4-8-22-15(12)24-16(25-17)11-5-2-3-7-13(11)18(19,20)21/h1-7,10-15,18,26H,8-9,16-17,19H2,(H2,35,36,37,38,39);2-5,8-11,14,20H,6-7,12-13H2,1H3,(H2,28,29,30,31,32);1-11H,(H2,26,27,28,29,30);2-9H,1H3,(H2,22,23,24,25,26,27)
InChIKeyTYXLSYZRPCSHJM-UHFFFAOYSA-N
XLogP22.73
TPSA358.66 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms135
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001865.85
LogP ≤ 522.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The IUPAC name of benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (CID 161025460) is benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.
What is the SMILES notation for benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The canonical SMILES for benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is CS(=O)(=O)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1.Cc1cc(Nc2nc(-c3ccccc3C(F)(F)F)nc3ncccc23)n[nH]1.FC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3ccccc23)c2cnccc2n1.O=C(OCc1ccccc1)N1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The InChIKey is TYXLSYZRPCSHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2.C24H23F3N6O2S.C21H13F3N6.C18H13F3N6/c32-31(33,34)23-14-6-4-12-21(23)28-35-25(18-27(36-28)37-29-22-13-5-7-15-24(22)38-39-29)26-16-8-9-17-40(26)30(41)42-19-20-10-2-1-3-11-20;1-36(34,35)33-13-7-6-12-20(33)19-14-21(30-23-16-9-3-5-11-18(16)31-32-23)29-22(28-19)15-8-2-4-10-17(15)24(25,26)27;22-21(23,24)15-7-3-1-5-12(15)18-26-16-9-10-25-11-14(16)19(27-18)28-20-13-6-2-4-8-17(13)29-30-20;1-10-9-14(27-26-10)23-17-12-6-4-8-22-15(12)24-16(25-17)11-5-2-3-7-13(11)18(19,20)21/h1-7,10-15,18,26H,8-9,16-17,19H2,(H2,35,36,37,38,39);2-5,8-11,14,20H,6-7,12-13H2,1H3,(H2,28,29,30,31,32);1-11H,(H2,26,27,28,29,30);2-9H,1H3,(H2,22,23,24,25,26,27).
What are the key properties of benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine has a molecular weight of 1865.85 g/mol, XLogP of 22.73, 17 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate;N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;N-[6-(1-methylsulfonylpiperidin-2-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is sourced from PubChem (CID 161025460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).