6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide

C20H18F2N6O3S — CID 137356230

About 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide

6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide (PubChem CID 137356230) has the molecular formula C20H18F2N6O3S and a molecular weight of 460.47 g/mol. Its IUPAC name is 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide
• PubChem CID: 137356230
• Molecular Formula: C20H18F2N6O3S
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.11
• IUPAC Name: 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide
• SMILES: O=C(NC1CS(O)(O)C1)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1
• InChI: InChI=1S/C20H18F2N6O3S/c21-20(22)28-8-13(7-24-28)17-5-11-4-12(6-23-18(11)27-17)15-2-1-3-16(26-15)19(29)25-14-9-32(30,31)10-14/h1-8,14,20,30-31H,9-10H2,(H,23,27)(H,25,29)
• InChIKey: MLDMRGZMPPSJHS-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 128.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide?

The IUPAC name of 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide (CID 137356230) is 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide is O=C(NC1CS(O)(O)C1)c1cccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)n1.

What is the InChIKey of 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide?

The InChIKey is MLDMRGZMPPSJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O3S/c21-20(22)28-8-13(7-24-28)17-5-11-4-12(6-23-18(11)27-17)15-2-1-3-16(26-15)19(29)25-14-9-32(30,31)10-14/h1-8,14,20,30-31H,9-10H2,(H,23,27)(H,25,29).

What are the key properties of 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide?

6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide has a molecular weight of 460.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(1,1-dihydroxythietan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 137356230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).