6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

C50H38F3N15O2 — CID 137387849

IUPAC6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4-c4cc(Nc5ccc6[nH]ncc6c5)nc(-c5ccc6c(c5)NC(C(=O)Nc5ccncc5)C6)n4)n3)cc2[nH]1
InChIInChI=1S/C50H38F3N15O2/c1-68(26-50(51,52)53)49(70)43-19-29-2-4-30(20-40(29)62-43)46-55-15-12-44(65-46)63-38-8-6-27(33-24-56-57-25-33)17-36(38)41-22-45(59-35-7-9-37-32(16-35)23-58-67-37)66-47(64-41)31-5-3-28-18-42(61-39(28)21-31)48(69)60-34-10-13-54-14-11-34/h2-17,19-25,42,61-62H,18,26H2,1H3,(H,56,57)(H,58,67)(H,54,60,69)(H,55,63,65)(H,59,64,66)
InChIKeyAVZGJXQTWYWWIW-UHFFFAOYSA-N
MW937.95 g/mol
LogP9.51
Rot. Bonds12

About 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide (PubChem CID 137387849) has the molecular formula C50H38F3N15O2 and a molecular weight of 937.95 g/mol. Its IUPAC name is 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
PubChem CID137387849
Molecular FormulaC50H38F3N15O2
Molecular Weight937.95 g/mol
Exact Mass937.33
IUPAC Name6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4-c4cc(Nc5ccc6[nH]ncc6c5)nc(-c5ccc6c(c5)NC(C(=O)Nc5ccncc5)C6)n4)n3)cc2[nH]1
InChIInChI=1S/C50H38F3N15O2/c1-68(26-50(51,52)53)49(70)43-19-29-2-4-30(20-40(29)62-43)46-55-15-12-44(65-46)63-38-8-6-27(33-24-56-57-25-33)17-36(38)41-22-45(59-35-7-9-37-32(16-35)23-58-67-37)66-47(64-41)31-5-3-28-18-42(61-39(28)21-31)48(69)60-34-10-13-54-14-11-34/h2-17,19-25,42,61-62H,18,26H2,1H3,(H,56,57)(H,58,67)(H,54,60,69)(H,55,63,65)(H,59,64,66)
InChIKeyAVZGJXQTWYWWIW-UHFFFAOYSA-N
XLogP9.51
TPSA223.10 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500937.95
LogP ≤ 59.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide (CID 137387849) is 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide is CN(CC(F)(F)F)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4-c4cc(Nc5ccc6[nH]ncc6c5)nc(-c5ccc6c(c5)NC(C(=O)Nc5ccncc5)C6)n4)n3)cc2[nH]1.
What is the InChIKey of 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
The InChIKey is AVZGJXQTWYWWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38F3N15O2/c1-68(26-50(51,52)53)49(70)43-19-29-2-4-30(20-40(29)62-43)46-55-15-12-44(65-46)63-38-8-6-27(33-24-56-57-25-33)17-36(38)41-22-45(59-35-7-9-37-32(16-35)23-58-67-37)66-47(64-41)31-5-3-28-18-42(61-39(28)21-31)48(69)60-34-10-13-54-14-11-34/h2-17,19-25,42,61-62H,18,26H2,1H3,(H,56,57)(H,58,67)(H,54,60,69)(H,55,63,65)(H,59,64,66).
What are the key properties of 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide has a molecular weight of 937.95 g/mol, XLogP of 9.51, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 137387849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).