3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide

C27H30F5N7O3 — CID 166500096

IUPAC3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide
SMILESCOc1cnc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c(C(N)=O)n1
InChIInChI=1S/C27H30F5N7O3/c1-42-20-12-34-23(24(38-20)25(33)41)21(14-4-7-26(28,29)8-5-14)17-13-39-18(36-17)10-16(11-35-39)22(15-2-3-15)37-19(40)6-9-27(30,31)32/h10-15,21-22H,2-9H2,1H3,(H2,33,41)(H,37,40)/t21-,22+/m0/s1
InChIKeyNOIYNQWWKHHZNB-FCHUYYIVSA-N
MW595.57 g/mol
LogP4.49
Rot. Bonds10

About 3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide

3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide (PubChem CID 166500096) has the molecular formula C27H30F5N7O3 and a molecular weight of 595.57 g/mol. Its IUPAC name is 3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide
PubChem CID166500096
Molecular FormulaC27H30F5N7O3
Molecular Weight595.57 g/mol
Exact Mass595.23
IUPAC Name3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide
SMILESCOc1cnc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c(C(N)=O)n1
InChIInChI=1S/C27H30F5N7O3/c1-42-20-12-34-23(24(38-20)25(33)41)21(14-4-7-26(28,29)8-5-14)17-13-39-18(36-17)10-16(11-35-39)22(15-2-3-15)37-19(40)6-9-27(30,31)32/h10-15,21-22H,2-9H2,1H3,(H2,33,41)(H,37,40)/t21-,22+/m0/s1
InChIKeyNOIYNQWWKHHZNB-FCHUYYIVSA-N
XLogP4.49
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide?
The IUPAC name of 3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide (CID 166500096) is 3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide.
What is the SMILES notation for 3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide?
The canonical SMILES for 3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide is COc1cnc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c(C(N)=O)n1.
What is the InChIKey of 3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide?
The InChIKey is NOIYNQWWKHHZNB-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H30F5N7O3/c1-42-20-12-34-23(24(38-20)25(33)41)21(14-4-7-26(28,29)8-5-14)17-13-39-18(36-17)10-16(11-35-39)22(15-2-3-15)37-19(40)6-9-27(30,31)32/h10-15,21-22H,2-9H2,1H3,(H2,33,41)(H,37,40)/t21-,22+/m0/s1.
What are the key properties of 3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide?
3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide has a molecular weight of 595.57 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 166500096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).