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

C28H32F7N5O2 — CID 157030587

IUPACN-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(CC1CC(F)(F)C1)N[C@@H](c1cnn2cc([C@@H](NC(=O)C3CC3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C28H32F7N5O2/c29-26(30)5-3-16(4-6-26)24(39-25(42)18-9-19(18)28(33,34)35)20-13-40-21(37-20)8-17(12-36-40)23(15-1-2-15)38-22(41)7-14-10-27(31,32)11-14/h8,12-16,18-19,23-24H,1-7,9-11H2,(H,38,41)(H,39,42)/t18?,19?,23-,24+/m1/s1
InChIKeyKNKMFSBAYWPARQ-QAUITWNOSA-N
MW603.58 g/mol
LogP5.91
Rot. Bonds9

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

N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 157030587) has the molecular formula C28H32F7N5O2 and a molecular weight of 603.58 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID157030587
Molecular FormulaC28H32F7N5O2
Molecular Weight603.58 g/mol
Exact Mass603.24
IUPAC NameN-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(CC1CC(F)(F)C1)N[C@@H](c1cnn2cc([C@@H](NC(=O)C3CC3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C28H32F7N5O2/c29-26(30)5-3-16(4-6-26)24(39-25(42)18-9-19(18)28(33,34)35)20-13-40-21(37-20)8-17(12-36-40)23(15-1-2-15)38-22(41)7-14-10-27(31,32)11-14/h8,12-16,18-19,23-24H,1-7,9-11H2,(H,38,41)(H,39,42)/t18?,19?,23-,24+/m1/s1
InChIKeyKNKMFSBAYWPARQ-QAUITWNOSA-N
XLogP5.91
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 157030587) is N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(CC1CC(F)(F)C1)N[C@@H](c1cnn2cc([C@@H](NC(=O)C3CC3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is KNKMFSBAYWPARQ-QAUITWNOSA-N. The full InChI is InChI=1S/C28H32F7N5O2/c29-26(30)5-3-16(4-6-26)24(39-25(42)18-9-19(18)28(33,34)35)20-13-40-21(37-20)8-17(12-36-40)23(15-1-2-15)38-22(41)7-14-10-27(31,32)11-14/h8,12-16,18-19,23-24H,1-7,9-11H2,(H,38,41)(H,39,42)/t18?,19?,23-,24+/m1/s1.
What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 603.58 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157030587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).