(3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol

C25H25Cl2N5O3 — CID 171408782

About (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol

(3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 171408782) has the molecular formula C25H25Cl2N5O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol
• PubChem CID: 171408782
• Molecular Formula: C25H25Cl2N5O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.13
• IUPAC Name: (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol
• SMILES: COc1cc2[nH]nc(-c3ccc(N4CC[C@H](O)C4)nc3)c2cc1O[C@H](C)c1c(Cl)cnc(C)c1Cl
• InChI: InChI=1S/C25H25Cl2N5O3/c1-13-24(27)23(18(26)11-28-13)14(2)35-21-8-17-19(9-20(21)34-3)30-31-25(17)15-4-5-22(29-10-15)32-7-6-16(33)12-32/h4-5,8-11,14,16,33H,6-7,12H2,1-3H3,(H,30,31)/t14-,16+/m1/s1
• InChIKey: KHAKUKWFNFGPAX-ZBFHGGJFSA-N
• XLogP: 5.35
• TPSA: 96.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol?

The IUPAC name of (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol (CID 171408782) is (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol.

What is the SMILES notation for (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol?

The canonical SMILES for (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol is COc1cc2[nH]nc(-c3ccc(N4CC[C@H](O)C4)nc3)c2cc1O[C@H](C)c1c(Cl)cnc(C)c1Cl.

What is the InChIKey of (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol?

The InChIKey is KHAKUKWFNFGPAX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c1-13-24(27)23(18(26)11-28-13)14(2)35-21-8-17-19(9-20(21)34-3)30-31-25(17)15-4-5-22(29-10-15)32-7-6-16(33)12-32/h4-5,8-11,14,16,33H,6-7,12H2,1-3H3,(H,30,31)/t14-,16+/m1/s1.

What are the key properties of (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol?

(3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 514.41 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 171408782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).