N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide

C26H25F3N8O2 — CID 146669242

IUPACN-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide
SMILESCC1(O)CCN(c2cnc(C(=O)Nc3cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nn34)cn2)C1
InChIInChI=1S/C26H25F3N8O2/c1-26(39)6-7-35(14-26)23-11-30-19(10-31-23)25(38)33-24-12-32-21-4-5-22(34-37(21)24)36-13-16(28)9-20(36)17-8-15(27)2-3-18(17)29/h2-5,8,10-12,16,20,39H,6-7,9,13-14H2,1H3,(H,33,38)/t16-,20+,26?/m0/s1
InChIKeyGMYVOHCXYSOXEG-HBXXMSFPSA-N
MW538.53 g/mol
LogP3.30
Rot. Bonds5

About N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide

N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide (PubChem CID 146669242) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide
PubChem CID146669242
Molecular FormulaC26H25F3N8O2
Molecular Weight538.53 g/mol
Exact Mass538.21
IUPAC NameN-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide
SMILESCC1(O)CCN(c2cnc(C(=O)Nc3cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nn34)cn2)C1
InChIInChI=1S/C26H25F3N8O2/c1-26(39)6-7-35(14-26)23-11-30-19(10-31-23)25(38)33-24-12-32-21-4-5-22(34-37(21)24)36-13-16(28)9-20(36)17-8-15(27)2-3-18(17)29/h2-5,8,10-12,16,20,39H,6-7,9,13-14H2,1H3,(H,33,38)/t16-,20+,26?/m0/s1
InChIKeyGMYVOHCXYSOXEG-HBXXMSFPSA-N
XLogP3.30
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide (CID 146669242) is N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide is CC1(O)CCN(c2cnc(C(=O)Nc3cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nn34)cn2)C1.
What is the InChIKey of N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide?
The InChIKey is GMYVOHCXYSOXEG-HBXXMSFPSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-26(39)6-7-35(14-26)23-11-30-19(10-31-23)25(38)33-24-12-32-21-4-5-22(34-37(21)24)36-13-16(28)9-20(36)17-8-15(27)2-3-18(17)29/h2-5,8,10-12,16,20,39H,6-7,9,13-14H2,1H3,(H,33,38)/t16-,20+,26?/m0/s1.
What are the key properties of N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide?
N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 146669242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).