N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide

C30H35F2N7O2 — CID 90252613

IUPACN-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
SMILESCCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4C[C@@H](N)[C@@H](N(C)C(C)=O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C30H35F2N7O2/c1-5-41-16-19-11-23(31)28(24(32)12-19)26-7-6-21-14-35-30(39(21)37-26)36-27-15-34-9-8-22(27)20-10-17(2)29(25(33)13-20)38(4)18(3)40/h6-9,11-12,14-15,17,20,25,29H,5,10,13,16,33H2,1-4H3,(H,35,36)/t17-,20?,25+,29-/m0/s1
InChIKeyHKZQIGIMRMPYGU-NRKFZGSLSA-N
MW563.65 g/mol
LogP5.04
Rot. Bonds8

About N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide

N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide (PubChem CID 90252613) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
PubChem CID90252613
Molecular FormulaC30H35F2N7O2
Molecular Weight563.65 g/mol
Exact Mass563.28
IUPAC NameN-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
SMILESCCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4C[C@@H](N)[C@@H](N(C)C(C)=O)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C30H35F2N7O2/c1-5-41-16-19-11-23(31)28(24(32)12-19)26-7-6-21-14-35-30(39(21)37-26)36-27-15-34-9-8-22(27)20-10-17(2)29(25(33)13-20)38(4)18(3)40/h6-9,11-12,14-15,17,20,25,29H,5,10,13,16,33H2,1-4H3,(H,35,36)/t17-,20?,25+,29-/m0/s1
InChIKeyHKZQIGIMRMPYGU-NRKFZGSLSA-N
XLogP5.04
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
The IUPAC name of N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide (CID 90252613) is N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide is CCOCc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4C[C@@H](N)[C@@H](N(C)C(C)=O)[C@@H](C)C4)n3n2)c(F)c1.
What is the InChIKey of N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
The InChIKey is HKZQIGIMRMPYGU-NRKFZGSLSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-5-41-16-19-11-23(31)28(24(32)12-19)26-7-6-21-14-35-30(39(21)37-26)36-27-15-34-9-8-22(27)20-10-17(2)29(25(33)13-20)38(4)18(3)40/h6-9,11-12,14-15,17,20,25,29H,5,10,13,16,33H2,1-4H3,(H,35,36)/t17-,20?,25+,29-/m0/s1.
What are the key properties of N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide has a molecular weight of 563.65 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide is sourced from PubChem (CID 90252613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).