N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide

C23H20F3N5OS — CID 87277677

IUPACN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide
SMILESN[C@@H]1CCCC(F)(F)[C@@H]1NC(=O)c1cc(-c2cnc3cc(-c4ccc(F)cc4)cnn23)cs1
InChIInChI=1S/C23H20F3N5OS/c24-16-5-3-13(4-6-16)14-9-20-28-11-18(31(20)29-10-14)15-8-19(33-12-15)22(32)30-21-17(27)2-1-7-23(21,25)26/h3-6,8-12,17,21H,1-2,7,27H2,(H,30,32)/t17-,21-/m1/s1
InChIKeyMIGBRRLWOHGMGM-DYESRHJHSA-N
MW471.51 g/mol
LogP4.51
Rot. Bonds4

About N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide

N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide (PubChem CID 87277677) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide
PubChem CID87277677
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC NameN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide
SMILESN[C@@H]1CCCC(F)(F)[C@@H]1NC(=O)c1cc(-c2cnc3cc(-c4ccc(F)cc4)cnn23)cs1
InChIInChI=1S/C23H20F3N5OS/c24-16-5-3-13(4-6-16)14-9-20-28-11-18(31(20)29-10-14)15-8-19(33-12-15)22(32)30-21-17(27)2-1-7-23(21,25)26/h3-6,8-12,17,21H,1-2,7,27H2,(H,30,32)/t17-,21-/m1/s1
InChIKeyMIGBRRLWOHGMGM-DYESRHJHSA-N
XLogP4.51
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-amino-2,2-difluorocyclohexyl)-4-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
CID 46842485
N-(6-amino-2,2-difluorocyclohexyl)-5-ethenyl-4-imidazo[1,2-b]pyridazin-3-ylthiophene-2-carboxamide
CID 77187433
N-[(1S,2R)-2-aminocyclopentyl]-4-imidazo[1,2-b]pyridazin-3-ylthiophene-2-carboxamide
CID 67123066
N-(6-amino-2,2-difluorocyclohexyl)-4-imidazo[1,2-a]pyridin-3-yl-5-methylthiophene-2-carboxamide
CID 46842486
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(difluoromethyl)-3-imidazo[1,2-b]pyridazin-3-ylcyclopenta-1,3-diene-1-carboxamide
CID 162561573
N-(6-amino-2-fluoro-2-methylcyclohexyl)-5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophene-2-carboxamide
CID 91481298
N-[(1R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide
CID 163802500
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-4-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
CID 67352973
N-(6-amino-2,2-difluorocyclohexyl)-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-prop-1-en-2-yl-1,3-thiazole-2-carboxamide
CID 67375825
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazole-2-carboxamide
CID 126700888
N-(6-amino-2,2-difluorocyclohexyl)-4-(5-aminopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
CID 91441255
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylthiophene-2-carboxamide
CID 58386003

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide (CID 87277677) is N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide is N[C@@H]1CCCC(F)(F)[C@@H]1NC(=O)c1cc(-c2cnc3cc(-c4ccc(F)cc4)cnn23)cs1.
What is the InChIKey of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide?
The InChIKey is MIGBRRLWOHGMGM-DYESRHJHSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c24-16-5-3-13(4-6-16)14-9-20-28-11-18(31(20)29-10-14)15-8-19(33-12-15)22(32)30-21-17(27)2-1-7-23(21,25)26/h3-6,8-12,17,21H,1-2,7,27H2,(H,30,32)/t17-,21-/m1/s1.
What are the key properties of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide?
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 87277677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).