(3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one

C19H14ClF2N9OS — CID 147545421

About (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one

(3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one (PubChem CID 147545421) has the molecular formula C19H14ClF2N9OS and a molecular weight of 489.90 g/mol. Its IUPAC name is (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
• PubChem CID: 147545421
• Molecular Formula: C19H14ClF2N9OS
• Molecular Weight: 489.90 g/mol
• Exact Mass: 489.07
• IUPAC Name: (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
• SMILES: C[C@H](CC(=O)c1cc(-n2nnnc2C(F)F)c2ncc(-c3ccc(Cl)s3)n2c1)c1ncn[nH]1
• InChI: InChI=1S/C19H14ClF2N9OS/c1-9(17-24-8-25-26-17)4-13(32)10-5-11(31-19(16(21)22)27-28-29-31)18-23-6-12(30(18)7-10)14-2-3-15(20)33-14/h2-3,5-9,16H,4H2,1H3,(H,24,25,26)/t9-/m1/s1
• InChIKey: FPSPNKLFZBUHPI-SECBINFHSA-N
• XLogP: 4.12
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.90
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?

The IUPAC name of (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one (CID 147545421) is (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one.

What is the SMILES notation for (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?

The canonical SMILES for (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one is C[C@H](CC(=O)c1cc(-n2nnnc2C(F)F)c2ncc(-c3ccc(Cl)s3)n2c1)c1ncn[nH]1.

What is the InChIKey of (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?

The InChIKey is FPSPNKLFZBUHPI-SECBINFHSA-N. The full InChI is InChI=1S/C19H14ClF2N9OS/c1-9(17-24-8-25-26-17)4-13(32)10-5-11(31-19(16(21)22)27-28-29-31)18-23-6-12(30(18)7-10)14-2-3-15(20)33-14/h2-3,5-9,16H,4H2,1H3,(H,24,25,26)/t9-/m1/s1.

What are the key properties of (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?

(3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one has a molecular weight of 489.90 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-(5-chlorothiophen-2-yl)-8-[5-(difluoromethyl)tetrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one is sourced from PubChem (CID 147545421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).