N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide

C27H32F6N8O2 — CID 157030578

IUPACN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide
SMILESO=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CCCF)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C27H32F6N8O2/c28-10-1-11-41-35-14-19(39-41)25(43)38-24(17-4-7-26(29,30)8-5-17)20-15-40-21(36-20)12-18(13-34-40)23(16-2-3-16)37-22(42)6-9-27(31,32)33/h12-17,23-24H,1-11H2,(H,37,42)(H,38,43)/t23-,24+/m1/s1
InChIKeyGBNISCJIWWPSFS-RPWUZVMVSA-N
MW614.60 g/mol
LogP4.89
Rot. Bonds12

About N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide (PubChem CID 157030578) has the molecular formula C27H32F6N8O2 and a molecular weight of 614.60 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide
PubChem CID157030578
Molecular FormulaC27H32F6N8O2
Molecular Weight614.60 g/mol
Exact Mass614.26
IUPAC NameN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide
SMILESO=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CCCF)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C27H32F6N8O2/c28-10-1-11-41-35-14-19(39-41)25(43)38-24(17-4-7-26(29,30)8-5-17)20-15-40-21(36-20)12-18(13-34-40)23(16-2-3-16)37-22(42)6-9-27(31,32)33/h12-17,23-24H,1-11H2,(H,37,42)(H,38,43)/t23-,24+/m1/s1
InChIKeyGBNISCJIWWPSFS-RPWUZVMVSA-N
XLogP4.89
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.60
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide?
The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide (CID 157030578) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide?
The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide is O=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CCCF)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide?
The InChIKey is GBNISCJIWWPSFS-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H32F6N8O2/c28-10-1-11-41-35-14-19(39-41)25(43)38-24(17-4-7-26(29,30)8-5-17)20-15-40-21(36-20)12-18(13-34-40)23(16-2-3-16)37-22(42)6-9-27(31,32)33/h12-17,23-24H,1-11H2,(H,37,42)(H,38,43)/t23-,24+/m1/s1.
What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide?
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide has a molecular weight of 614.60 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 157030578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).