(2R)-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 166825393

About (2R)-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

(2R)-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 166825393) has the molecular formula C28H32F7N5O2 and a molecular weight of 603.58 g/mol. Its IUPAC name is (2R)-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 Name: (2R)-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: 166825393
• Molecular Formula: C28H32F7N5O2
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.24
• IUPAC Name: (2R)-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
• SMILES: O=C(CC1CC(F)(F)C1)N[C@@H](c1cnn2cc([C@@H](NC(=O)C3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: 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
• InChIKey: KNKMFSBAYWPARQ-NTPNGHOSSA-N
• XLogP: 5.91
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-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 (2R)-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 166825393) is (2R)-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 (2R)-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 (2R)-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)C3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of (2R)-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-NTPNGHOSSA-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 (2R)-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?

(2R)-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 (2R)-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 166825393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).