N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

C30H39F4N7O3 — CID 157030718

IUPACN-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCOC[C@H](NC(=O)CC1CC(F)(F)C1)c1cnn2cc([C@@H](NC(=O)c3ccnn3C(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C30H39F4N7O3/c1-4-44-17-23(38-26(42)11-19-13-30(33,34)14-19)21-12-25-37-22(16-40(25)36-15-21)27(20-5-8-29(31,32)9-6-20)39-28(43)24-7-10-35-41(24)18(2)3/h7,10,12,15-16,18-20,23,27H,4-6,8-9,11,13-14,17H2,1-3H3,(H,38,42)(H,39,43)/t23-,27-/m0/s1
InChIKeyFCNMRCIESOLUHY-HOFKKMOUSA-N
MW621.68 g/mol
LogP5.43
Rot. Bonds12

About N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 157030718) has the molecular formula C30H39F4N7O3 and a molecular weight of 621.68 g/mol. Its IUPAC name is N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID157030718
Molecular FormulaC30H39F4N7O3
Molecular Weight621.68 g/mol
Exact Mass621.31
IUPAC NameN-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCOC[C@H](NC(=O)CC1CC(F)(F)C1)c1cnn2cc([C@@H](NC(=O)c3ccnn3C(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C30H39F4N7O3/c1-4-44-17-23(38-26(42)11-19-13-30(33,34)14-19)21-12-25-37-22(16-40(25)36-15-21)27(20-5-8-29(31,32)9-6-20)39-28(43)24-7-10-35-41(24)18(2)3/h7,10,12,15-16,18-20,23,27H,4-6,8-9,11,13-14,17H2,1-3H3,(H,38,42)(H,39,43)/t23-,27-/m0/s1
InChIKeyFCNMRCIESOLUHY-HOFKKMOUSA-N
XLogP5.43
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 157030718) is N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is CCOC[C@H](NC(=O)CC1CC(F)(F)C1)c1cnn2cc([C@@H](NC(=O)c3ccnn3C(C)C)C3CCC(F)(F)CC3)nc2c1.
What is the InChIKey of N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is FCNMRCIESOLUHY-HOFKKMOUSA-N. The full InChI is InChI=1S/C30H39F4N7O3/c1-4-44-17-23(38-26(42)11-19-13-30(33,34)14-19)21-12-25-37-22(16-40(25)36-15-21)27(20-5-8-29(31,32)9-6-20)39-28(43)24-7-10-35-41(24)18(2)3/h7,10,12,15-16,18-20,23,27H,4-6,8-9,11,13-14,17H2,1-3H3,(H,38,42)(H,39,43)/t23-,27-/m0/s1.
What are the key properties of N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 621.68 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 157030718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).