N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide

C28H33F5N6O2S — CID 157030590

IUPACN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCC(C)c1ncsc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H33F5N6O2S/c1-15(2)22-25(42-14-34-22)26(41)38-24(17-5-8-27(29,30)9-6-17)19-13-39-20(36-19)11-18(12-35-39)23(16-3-4-16)37-21(40)7-10-28(31,32)33/h11-17,23-24H,3-10H2,1-2H3,(H,37,40)(H,38,41)/t23-,24+/m1/s1
InChIKeyNBSWGCIAZUGDFB-RPWUZVMVSA-N
MW612.67 g/mol
LogP6.52
Rot. Bonds10

About N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 157030590) has the molecular formula C28H33F5N6O2S and a molecular weight of 612.67 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]-4-propan-2-yl-1,3-thiazole-5-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]-4-propan-2-yl-1,3-thiazole-5-carboxamide
PubChem CID157030590
Molecular FormulaC28H33F5N6O2S
Molecular Weight612.67 g/mol
Exact Mass612.23
IUPAC NameN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCC(C)c1ncsc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H33F5N6O2S/c1-15(2)22-25(42-14-34-22)26(41)38-24(17-5-8-27(29,30)9-6-17)19-13-39-20(36-19)11-18(12-35-39)23(16-3-4-16)37-21(40)7-10-28(31,32)33/h11-17,23-24H,3-10H2,1-2H3,(H,37,40)(H,38,41)/t23-,24+/m1/s1
InChIKeyNBSWGCIAZUGDFB-RPWUZVMVSA-N
XLogP6.52
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide with MolForge

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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]-4-propan-2-yl-1,3-thiazole-5-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]-4-propan-2-yl-1,3-thiazole-5-carboxamide (CID 157030590) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,3-thiazole-5-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]-4-propan-2-yl-1,3-thiazole-5-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]-4-propan-2-yl-1,3-thiazole-5-carboxamide is CC(C)c1ncsc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
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]-4-propan-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is NBSWGCIAZUGDFB-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H33F5N6O2S/c1-15(2)22-25(42-14-34-22)26(41)38-24(17-5-8-27(29,30)9-6-17)19-13-39-20(36-19)11-18(12-35-39)23(16-3-4-16)37-21(40)7-10-28(31,32)33/h11-17,23-24H,3-10H2,1-2H3,(H,37,40)(H,38,41)/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]-4-propan-2-yl-1,3-thiazole-5-carboxamide?
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 612.67 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-propan-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157030590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).