trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid

C28H29F2N3O4 — CID 168755088

About trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid (PubChem CID 168755088) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid
• PubChem CID: 168755088
• Molecular Formula: C28H29F2N3O4
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.21
• IUPAC Name: trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid
• SMILES: CO[C@@]1(C(=O)O)CC[C@@H](c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4c(F)c23)C1
• InChI: InChI=1S/C28H29F2N3O4/c1-15-11-19(3-4-20(15)29)33-21-12-18-14-31-32-25(18)24(30)23(21)22(26(33)16-6-9-37-10-7-16)17-5-8-28(13-17,36-2)27(34)35/h3-4,11-12,14,16-17H,5-10,13H2,1-2H3,(H,31,32)(H,34,35)/t17-,28+/m1/s1
• InChIKey: WAKXTOONMVEROL-UULLZXFKSA-N
• XLogP: 5.72
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid (CID 168755088) is trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid is CO[C@@]1(C(=O)O)CC[C@@H](c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4c(F)c23)C1.

What is the InChIKey of trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid?

The InChIKey is WAKXTOONMVEROL-UULLZXFKSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c1-15-11-19(3-4-20(15)29)33-21-12-18-14-31-32-25(18)24(30)23(21)22(26(33)16-6-9-37-10-7-16)17-5-8-28(13-17,36-2)27(34)35/h3-4,11-12,14,16-17H,5-10,13H2,1-2H3,(H,31,32)(H,34,35)/t17-,28+/m1/s1.

What are the key properties of trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid?

trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid has a molecular weight of 509.55 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 168755088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).