N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

C27H35F2N7O3 — CID 170598855

IUPACN-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC(c1cn2nc(CC3CCCNC3=O)c(C(C)O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H35F2N7O3/c1-3-35-22(8-12-31-35)26(39)33-24(17-6-9-27(28,29)10-7-17)21-15-36-23(32-21)14-19(16(2)37)20(34-36)13-18-5-4-11-30-25(18)38/h8,12,14-18,24,37H,3-7,9-11,13H2,1-2H3,(H,30,38)(H,33,39)
InChIKeyYWCKTABDURXNLX-UHFFFAOYSA-N
MW543.62 g/mol
LogP3.36
Rot. Bonds8

About N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170598855) has the molecular formula C27H35F2N7O3 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID170598855
Molecular FormulaC27H35F2N7O3
Molecular Weight543.62 g/mol
Exact Mass543.28
IUPAC NameN-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC(c1cn2nc(CC3CCCNC3=O)c(C(C)O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C27H35F2N7O3/c1-3-35-22(8-12-31-35)26(39)33-24(17-6-9-27(28,29)10-7-17)21-15-36-23(32-21)14-19(16(2)37)20(34-36)13-18-5-4-11-30-25(18)38/h8,12,14-18,24,37H,3-7,9-11,13H2,1-2H3,(H,30,38)(H,33,39)
InChIKeyYWCKTABDURXNLX-UHFFFAOYSA-N
XLogP3.36
TPSA126.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (CID 170598855) is N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(c1cn2nc(CC3CCCNC3=O)c(C(C)O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is YWCKTABDURXNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N7O3/c1-3-35-22(8-12-31-35)26(39)33-24(17-6-9-27(28,29)10-7-17)21-15-36-23(32-21)14-19(16(2)37)20(34-36)13-18-5-4-11-30-25(18)38/h8,12,14-18,24,37H,3-7,9-11,13H2,1-2H3,(H,30,38)(H,33,39).
What are the key properties of N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170598855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).