[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate

C29H25Cl2F2N3O4S — CID 121461946

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate (PubChem CID 121461946) has the molecular formula C29H25Cl2F2N3O4S and a molecular weight of 620.51 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate
• PubChem CID: 121461946
• Molecular Formula: C29H25Cl2F2N3O4S
• Molecular Weight: 620.51 g/mol
• Exact Mass: 619.09
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(NCc2cccnc2)s1
• InChI: InChI=1S/C29H25Cl2F2N3O4S/c30-21-14-35-15-22(31)20(21)11-24(19-5-6-23(40-29(32)33)25(10-19)38-16-17-3-4-17)39-28(37)26-7-8-27(41-26)36-13-18-2-1-9-34-12-18/h1-2,5-10,12,14-15,17,24,29,36H,3-4,11,13,16H2/t24-/m0/s1
• InChIKey: BWKRDOWNCMTUJD-DEOSSOPVSA-N
• XLogP: 7.99
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate (CID 121461946) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(NCc2cccnc2)s1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate?

The InChIKey is BWKRDOWNCMTUJD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H25Cl2F2N3O4S/c30-21-14-35-15-22(31)20(21)11-24(19-5-6-23(40-29(32)33)25(10-19)38-16-17-3-4-17)39-28(37)26-7-8-27(41-26)36-13-18-2-1-9-34-12-18/h1-2,5-10,12,14-15,17,24,29,36H,3-4,11,13,16H2/t24-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate has a molecular weight of 620.51 g/mol, XLogP of 7.99, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 5-(pyridin-3-ylmethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 121461946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).