(3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol

C22H17ClF3N9O — CID 170421303

About (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol

(3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol (PubChem CID 170421303) has the molecular formula C22H17ClF3N9O and a molecular weight of 515.89 g/mol. Its IUPAC name is (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol
• PubChem CID: 170421303
• Molecular Formula: C22H17ClF3N9O
• Molecular Weight: 515.89 g/mol
• Exact Mass: 515.12
• IUPAC Name: (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol
• SMILES: OCC[C@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)cn1)n1cc(-c2ccnn2C(F)F)cn1
• InChI: InChI=1S/C22H17ClF3N9O/c23-15-2-4-19(34-12-28-31-32-34)20(21(15)24)13-1-3-16(27-9-13)18(6-8-36)33-11-14(10-30-33)17-5-7-29-35(17)22(25)26/h1-5,7,9-12,18,22,36H,6,8H2/t18-/m1/s1
• InChIKey: MBLPVHMUQSBRAA-GOSISDBHSA-N
• XLogP: 3.94
• TPSA: 112.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.89
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol?

The IUPAC name of (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol (CID 170421303) is (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol.

What is the SMILES notation for (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol?

The canonical SMILES for (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol is OCC[C@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)cn1)n1cc(-c2ccnn2C(F)F)cn1.

What is the InChIKey of (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol?

The InChIKey is MBLPVHMUQSBRAA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17ClF3N9O/c23-15-2-4-19(34-12-28-31-32-34)20(21(15)24)13-1-3-16(27-9-13)18(6-8-36)33-11-14(10-30-33)17-5-7-29-35(17)22(25)26/h1-5,7,9-12,18,22,36H,6,8H2/t18-/m1/s1.

What are the key properties of (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol?

(3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol has a molecular weight of 515.89 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 170421303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).