N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

C25H33N7O2 — CID 170340223

IUPACN-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3CCNC3=O)cc2n1)C1CCCCCC1
InChIInChI=1S/C25H33N7O2/c1-2-31-21(10-12-27-31)25(34)30-23(18-7-5-3-4-6-8-18)20-16-32-22(29-20)14-17(15-28-32)13-19-9-11-26-24(19)33/h10,12,14-16,18-19,23H,2-9,11,13H2,1H3,(H,26,33)(H,30,34)/t19?,23-/m0/s1
InChIKeyIZOPEMBNHPKUJR-BVHINDKJSA-N
MW463.59 g/mol
LogP3.07
Rot. Bonds7

About N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170340223) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID170340223
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC NameN-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3CCNC3=O)cc2n1)C1CCCCCC1
InChIInChI=1S/C25H33N7O2/c1-2-31-21(10-12-27-31)25(34)30-23(18-7-5-3-4-6-8-18)20-16-32-22(29-20)14-17(15-28-32)13-19-9-11-26-24(19)33/h10,12,14-16,18-19,23H,2-9,11,13H2,1H3,(H,26,33)(H,30,34)/t19?,23-/m0/s1
InChIKeyIZOPEMBNHPKUJR-BVHINDKJSA-N
XLogP3.07
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (CID 170340223) is N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3CCNC3=O)cc2n1)C1CCCCCC1.
What is the InChIKey of N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is IZOPEMBNHPKUJR-BVHINDKJSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-2-31-21(10-12-27-31)25(34)30-23(18-7-5-3-4-6-8-18)20-16-32-22(29-20)14-17(15-28-32)13-19-9-11-26-24(19)33/h10,12,14-16,18-19,23H,2-9,11,13H2,1H3,(H,26,33)(H,30,34)/t19?,23-/m0/s1.
What are the key properties of N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?
N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170340223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).