6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide

C53H39F3N20O2 — CID 137387422

IUPAC6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1cnncc1N1CCN(c2cc(NC(=O)c3cc4ccc(-c5nccc(Nc6ccc7[nH]ncc7c6)n5)cc4[nH]3)c(C(F)(F)F)nn2)CC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C53H39F3N20O2/c54-53(55,56)48-40(67-51(77)41-19-28-1-3-30(21-38(28)65-41)49-57-11-9-45(69-49)63-34-5-7-36-32(17-34)24-61-71-36)23-47(73-74-48)76-15-13-75(14-16-76)44-27-60-59-26-43(44)68-52(78)42-20-29-2-4-31(22-39(29)66-42)50-58-12-10-46(70-50)64-35-6-8-37-33(18-35)25-62-72-37/h1-12,17-27,65-66H,13-16H2,(H,61,71)(H,62,72)(H,57,63,69)(H,58,64,70)(H,60,68,78)(H,67,73,77)
InChIKeyPKJMZBQSEAZWKF-UHFFFAOYSA-N
MW1045.03 g/mol
LogP9.23
Rot. Bonds12

About 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide

6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide (PubChem CID 137387422) has the molecular formula C53H39F3N20O2 and a molecular weight of 1045.03 g/mol. Its IUPAC name is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide
PubChem CID137387422
Molecular FormulaC53H39F3N20O2
Molecular Weight1045.03 g/mol
Exact Mass1044.35
IUPAC Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1cnncc1N1CCN(c2cc(NC(=O)c3cc4ccc(-c5nccc(Nc6ccc7[nH]ncc7c6)n5)cc4[nH]3)c(C(F)(F)F)nn2)CC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C53H39F3N20O2/c54-53(55,56)48-40(67-51(77)41-19-28-1-3-30(21-38(28)65-41)49-57-11-9-45(69-49)63-34-5-7-36-32(17-34)24-61-71-36)23-47(73-74-48)76-15-13-75(14-16-76)44-27-60-59-26-43(44)68-52(78)42-20-29-2-4-31(22-39(29)66-42)50-58-12-10-46(70-50)64-35-6-8-37-33(18-35)25-62-72-37/h1-12,17-27,65-66H,13-16H2,(H,61,71)(H,62,72)(H,57,63,69)(H,58,64,70)(H,60,68,78)(H,67,73,77)
InChIKeyPKJMZBQSEAZWKF-UHFFFAOYSA-N
XLogP9.23
TPSA280.80 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.03
LogP ≤ 59.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide (CID 137387422) is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide is O=C(Nc1cnncc1N1CCN(c2cc(NC(=O)c3cc4ccc(-c5nccc(Nc6ccc7[nH]ncc7c6)n5)cc4[nH]3)c(C(F)(F)F)nn2)CC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1.
What is the InChIKey of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide?
The InChIKey is PKJMZBQSEAZWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39F3N20O2/c54-53(55,56)48-40(67-51(77)41-19-28-1-3-30(21-38(28)65-41)49-57-11-9-45(69-49)63-34-5-7-36-32(17-34)24-61-71-36)23-47(73-74-48)76-15-13-75(14-16-76)44-27-60-59-26-43(44)68-52(78)42-20-29-2-4-31(22-39(29)66-42)50-58-12-10-46(70-50)64-35-6-8-37-33(18-35)25-62-72-37/h1-12,17-27,65-66H,13-16H2,(H,61,71)(H,62,72)(H,57,63,69)(H,58,64,70)(H,60,68,78)(H,67,73,77).
What are the key properties of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide?
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 1045.03 g/mol, XLogP of 9.23, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[6-[4-[5-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]pyridazin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137387422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).