3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide

C29H35F5N8O3 — CID 176618739

IUPAC3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nc([C@H](c2cn3ncc([C@@H](COC4CC4)N4C[C@@H](C(F)(F)F)NC4=O)cc3n2)C2CCC(F)(F)CC2)cc1C(N)=O
InChIInChI=1S/C29H35F5N8O3/c1-15(2)42-21(26(35)43)10-19(39-42)25(16-5-7-28(30,31)8-6-16)20-12-41-24(37-20)9-17(11-36-41)22(14-45-18-3-4-18)40-13-23(29(32,33)34)38-27(40)44/h9-12,15-16,18,22-23,25H,3-8,13-14H2,1-2H3,(H2,35,43)(H,38,44)/t22-,23+,25-/m1/s1
InChIKeyYLSAKGMQIRRQOX-GIFXNVAJSA-N
MW638.64 g/mol
LogP4.74
Rot. Bonds10

About 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide

3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide (PubChem CID 176618739) has the molecular formula C29H35F5N8O3 and a molecular weight of 638.64 g/mol. Its IUPAC name is 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide
PubChem CID176618739
Molecular FormulaC29H35F5N8O3
Molecular Weight638.64 g/mol
Exact Mass638.28
IUPAC Name3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nc([C@H](c2cn3ncc([C@@H](COC4CC4)N4C[C@@H](C(F)(F)F)NC4=O)cc3n2)C2CCC(F)(F)CC2)cc1C(N)=O
InChIInChI=1S/C29H35F5N8O3/c1-15(2)42-21(26(35)43)10-19(39-42)25(16-5-7-28(30,31)8-6-16)20-12-41-24(37-20)9-17(11-36-41)22(14-45-18-3-4-18)40-13-23(29(32,33)34)38-27(40)44/h9-12,15-16,18,22-23,25H,3-8,13-14H2,1-2H3,(H2,35,43)(H,38,44)/t22-,23+,25-/m1/s1
InChIKeyYLSAKGMQIRRQOX-GIFXNVAJSA-N
XLogP4.74
TPSA132.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide (CID 176618739) is 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide is CC(C)n1nc([C@H](c2cn3ncc([C@@H](COC4CC4)N4C[C@@H](C(F)(F)F)NC4=O)cc3n2)C2CCC(F)(F)CC2)cc1C(N)=O.
What is the InChIKey of 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is YLSAKGMQIRRQOX-GIFXNVAJSA-N. The full InChI is InChI=1S/C29H35F5N8O3/c1-15(2)42-21(26(35)43)10-19(39-42)25(16-5-7-28(30,31)8-6-16)20-12-41-24(37-20)9-17(11-36-41)22(14-45-18-3-4-18)40-13-23(29(32,33)34)38-27(40)44/h9-12,15-16,18,22-23,25H,3-8,13-14H2,1-2H3,(H2,35,43)(H,38,44)/t22-,23+,25-/m1/s1.
What are the key properties of 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide?
3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 638.64 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[7-[(1S)-2-cyclopropyloxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 176618739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).