N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C60H58F6N12O2 — CID 88996442

IUPACN-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/2C30H29F3N6O/c2*1-20-6-7-22(15-21(20)9-11-25-17-34-28-5-4-13-35-39(25)28)29(40)36-24-10-8-23(27(16-24)30(31,32)33)18-38-14-12-26(19-38)37(2)3/h2*4-8,10,13,15-17,26H,12,14,18-19H2,1-3H3,(H,36,40)/t2*26-/m11/s1
InChIKeyPXDNYNPLVILVKF-YUPNRWLYSA-N
MW1093.19 g/mol
LogP9.69
Rot. Bonds10

About N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 88996442) has the molecular formula C60H58F6N12O2 and a molecular weight of 1093.19 g/mol. Its IUPAC name is N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
PubChem CID88996442
Molecular FormulaC60H58F6N12O2
Molecular Weight1093.19 g/mol
Exact Mass1092.47
IUPAC NameN-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/2C30H29F3N6O/c2*1-20-6-7-22(15-21(20)9-11-25-17-34-28-5-4-13-35-39(25)28)29(40)36-24-10-8-23(27(16-24)30(31,32)33)18-38-14-12-26(19-38)37(2)3/h2*4-8,10,13,15-17,26H,12,14,18-19H2,1-3H3,(H,36,40)/t2*26-/m11/s1
InChIKeyPXDNYNPLVILVKF-YUPNRWLYSA-N
XLogP9.69
TPSA131.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.19
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The IUPAC name of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 88996442) is N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.
What is the SMILES notation for N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The canonical SMILES for N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The InChIKey is PXDNYNPLVILVKF-YUPNRWLYSA-N. The full InChI is InChI=1S/2C30H29F3N6O/c2*1-20-6-7-22(15-21(20)9-11-25-17-34-28-5-4-13-35-39(25)28)29(40)36-24-10-8-23(27(16-24)30(31,32)33)18-38-14-12-26(19-38)37(2)3/h2*4-8,10,13,15-17,26H,12,14,18-19H2,1-3H3,(H,36,40)/t2*26-/m11/s1.
What are the key properties of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 1093.19 g/mol, XLogP of 9.69, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 88996442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).