(3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride

C25H27Cl2F3N2O5 — CID 162322729

About (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 162322729) has the molecular formula C25H27Cl2F3N2O5 and a molecular weight of 563.40 g/mol. Its IUPAC name is (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride
• PubChem CID: 162322729
• Molecular Formula: C25H27Cl2F3N2O5
• Molecular Weight: 563.40 g/mol
• Exact Mass: 562.12
• IUPAC Name: (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)[C@@H]1CCCN(CC2=Cc3c(F)cc(OCc4cnc(OC(CF)CF)c(Cl)c4)cc3OC2)C1
• InChI: InChI=1S/C25H26ClF3N2O5.ClH/c26-21-5-15(10-30-24(21)36-19(8-27)9-28)13-34-18-6-22(29)20-4-16(14-35-23(20)7-18)11-31-3-1-2-17(12-31)25(32)33;/h4-7,10,17,19H,1-3,8-9,11-14H2,(H,32,33);1H/t17-;/m1./s1
• InChIKey: LIOSFIYIRRBALT-UNTBIKODSA-N
• XLogP: 5.13
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.40
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride?

The IUPAC name of (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride (CID 162322729) is (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CC2=Cc3c(F)cc(OCc4cnc(OC(CF)CF)c(Cl)c4)cc3OC2)C1.

What is the InChIKey of (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride?

The InChIKey is LIOSFIYIRRBALT-UNTBIKODSA-N. The full InChI is InChI=1S/C25H26ClF3N2O5.ClH/c26-21-5-15(10-30-24(21)36-19(8-27)9-28)13-34-18-6-22(29)20-4-16(14-35-23(20)7-18)11-31-3-1-2-17(12-31)25(32)33;/h4-7,10,17,19H,1-3,8-9,11-14H2,(H,32,33);1H/t17-;/m1./s1.

What are the key properties of (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride?

(3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 563.40 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 162322729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).