3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile

C21H22F5N7O — CID 177311101

IUPAC3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile
SMILESN#CCC(c1cnn2cc([C@@H](N)C3CCC(=C(F)F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C21H22F5N7O/c22-19(23)12-3-1-11(2-4-12)18(28)14-9-33-17(30-14)7-13(8-29-33)15(5-6-27)32-10-16(21(24,25)26)31-20(32)34/h7-9,11,15-16,18H,1-5,10,28H2,(H,31,34)/t15?,16-,18-/m0/s1
InChIKeyJNUACVUHXFXGMI-YLGOGADGSA-N
MW483.45 g/mol
LogP3.98
Rot. Bonds5

About 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile

3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile (PubChem CID 177311101) has the molecular formula C21H22F5N7O and a molecular weight of 483.45 g/mol. Its IUPAC name is 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile
PubChem CID177311101
Molecular FormulaC21H22F5N7O
Molecular Weight483.45 g/mol
Exact Mass483.18
IUPAC Name3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile
SMILESN#CCC(c1cnn2cc([C@@H](N)C3CCC(=C(F)F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C21H22F5N7O/c22-19(23)12-3-1-11(2-4-12)18(28)14-9-33-17(30-14)7-13(8-29-33)15(5-6-27)32-10-16(21(24,25)26)31-20(32)34/h7-9,11,15-16,18H,1-5,10,28H2,(H,31,34)/t15?,16-,18-/m0/s1
InChIKeyJNUACVUHXFXGMI-YLGOGADGSA-N
XLogP3.98
TPSA112.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile?
The IUPAC name of 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile (CID 177311101) is 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile is N#CCC(c1cnn2cc([C@@H](N)C3CCC(=C(F)F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile?
The InChIKey is JNUACVUHXFXGMI-YLGOGADGSA-N. The full InChI is InChI=1S/C21H22F5N7O/c22-19(23)12-3-1-11(2-4-12)18(28)14-9-33-17(30-14)7-13(8-29-33)15(5-6-27)32-10-16(21(24,25)26)31-20(32)34/h7-9,11,15-16,18H,1-5,10,28H2,(H,31,34)/t15?,16-,18-/m0/s1.
What are the key properties of 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile?
3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile has a molecular weight of 483.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(S)-amino-[4-(difluoromethylidene)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-3-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]propanenitrile is sourced from PubChem (CID 177311101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).