N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H30F6N14O2 — CID 123415846

IUPACN-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccncn1)c1cnn2c(Cn3cc4ccc(NC(=O)c5cnc6ccc(N7CCCC7C(F)(F)F)nn56)cc4n3)cc(N3CCCC3C(F)(F)F)nc12
InChIInChI=1S/C36H30F6N14O2/c37-35(38,39)26-3-1-11-53(26)30-8-7-29-44-16-25(56(29)51-30)34(58)47-21-6-5-20-17-52(50-24(20)13-21)18-22-14-31(54-12-2-4-27(54)36(40,41)42)49-32-23(15-46-55(22)32)33(57)48-28-9-10-43-19-45-28/h5-10,13-17,19,26-27H,1-4,11-12,18H2,(H,47,58)(H,43,45,48,57)
InChIKeyBRLPQUQYZFRPCA-UHFFFAOYSA-N
MW804.72 g/mol
LogP5.53
Rot. Bonds8

About N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123415846) has the molecular formula C36H30F6N14O2 and a molecular weight of 804.72 g/mol. Its IUPAC name is N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID123415846
Molecular FormulaC36H30F6N14O2
Molecular Weight804.72 g/mol
Exact Mass804.26
IUPAC NameN-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccncn1)c1cnn2c(Cn3cc4ccc(NC(=O)c5cnc6ccc(N7CCCC7C(F)(F)F)nn56)cc4n3)cc(N3CCCC3C(F)(F)F)nc12
InChIInChI=1S/C36H30F6N14O2/c37-35(38,39)26-3-1-11-53(26)30-8-7-29-44-16-25(56(29)51-30)34(58)47-21-6-5-20-17-52(50-24(20)13-21)18-22-14-31(54-12-2-4-27(54)36(40,41)42)49-32-23(15-46-55(22)32)33(57)48-28-9-10-43-19-45-28/h5-10,13-17,19,26-27H,1-4,11-12,18H2,(H,47,58)(H,43,45,48,57)
InChIKeyBRLPQUQYZFRPCA-UHFFFAOYSA-N
XLogP5.53
TPSA168.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.72
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624602
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide
CID 89484705
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide
CID 90308777
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538666
N-(6-(1-(1-(1H-imidazole-4-carbonyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo(1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538686
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-1-methyl-1H-imidazole-5-carboxamide
CID 118538820
N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-5-pyrimidinecarboxamide
CID 118538904
N-(6-(1-(1-((1H-pyrazol-5-yl)methyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118539006
N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146426583
N-(3-ethyl-1-((6-methylpyridin-2-yl)methyl)-1H-indazol-4-yl)-7-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 53262090
N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-(3-methyl-1,2,4-triazol-1-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 53262152
N-{3-[7-(1-{1-[(1-Methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57387664

Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123415846) is N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccncn1)c1cnn2c(Cn3cc4ccc(NC(=O)c5cnc6ccc(N7CCCC7C(F)(F)F)nn56)cc4n3)cc(N3CCCC3C(F)(F)F)nc12.
What is the InChIKey of N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BRLPQUQYZFRPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F6N14O2/c37-35(38,39)26-3-1-11-53(26)30-8-7-29-44-16-25(56(29)51-30)34(58)47-21-6-5-20-17-52(50-24(20)13-21)18-22-14-31(54-12-2-4-27(54)36(40,41)42)49-32-23(15-46-55(22)32)33(57)48-28-9-10-43-19-45-28/h5-10,13-17,19,26-27H,1-4,11-12,18H2,(H,47,58)(H,43,45,48,57).
What are the key properties of N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 804.72 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-4-yl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-7-[[6-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]indazol-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123415846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).