N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide

C27H35F5N8O2S — CID 157030747

About N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide

N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide (PubChem CID 157030747) has the molecular formula C27H35F5N8O2S and a molecular weight of 630.69 g/mol. Its IUPAC name is N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
• PubChem CID: 157030747
• Molecular Formula: C27H35F5N8O2S
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.25
• IUPAC Name: N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
• SMILES: CC(C)(C)S(=O)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C27H35F5N8O2S/c1-25(2,3)43(42)38-22(16-4-5-16)18-12-21-35-20(15-39(21)33-13-18)23(17-6-8-26(28,29)9-7-17)36-24(41)19-14-34-40(37-19)11-10-27(30,31)32/h12-17,22-23,38H,4-11H2,1-3H3,(H,36,41)/t22?,23-,43?/m0/s1
• InChIKey: COAIBZASOVBAGL-IYMMBNOKSA-N
• XLogP: 5.07
• TPSA: 119.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?

The IUPAC name of N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide (CID 157030747) is N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?

The canonical SMILES for N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide is CC(C)(C)S(=O)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?

The InChIKey is COAIBZASOVBAGL-IYMMBNOKSA-N. The full InChI is InChI=1S/C27H35F5N8O2S/c1-25(2,3)43(42)38-22(16-4-5-16)18-12-21-35-20(15-39(21)33-13-18)23(17-6-8-26(28,29)9-7-17)36-24(41)19-14-34-40(37-19)11-10-27(30,31)32/h12-17,22-23,38H,4-11H2,1-3H3,(H,36,41)/t22?,23-,43?/m0/s1.

What are the key properties of N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?

N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide has a molecular weight of 630.69 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 157030747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).