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

C28H28F2N4O3 — CID 168754822

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

trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid (PubChem CID 168754822) has the molecular formula C28H28F2N4O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid
• PubChem CID: 168754822
• Molecular Formula: C28H28F2N4O3
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.21
• IUPAC Name: trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid
• SMILES: CO[C@@]1(C(=O)O)CC[C@@H](c2c(C(C)(C)CC#N)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4c(F)c23)C1
• InChI: InChI=1S/C28H28F2N4O3/c1-15-11-18(5-6-19(15)29)34-20-12-17-14-32-33-24(17)23(30)22(20)21(25(34)27(2,3)9-10-31)16-7-8-28(13-16,37-4)26(35)36/h5-6,11-12,14,16H,7-9,13H2,1-4H3,(H,32,33)(H,35,36)/t16-,28+/m1/s1
• InChIKey: VQWZERYEMIPTAD-HJWYETAXSA-N
• XLogP: 6.02
• TPSA: 103.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid (CID 168754822) is trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid.

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

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

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

The InChIKey is VQWZERYEMIPTAD-HJWYETAXSA-N. The full InChI is InChI=1S/C28H28F2N4O3/c1-15-11-18(5-6-19(15)29)34-20-12-17-14-32-33-24(17)23(30)22(20)21(25(34)27(2,3)9-10-31)16-7-8-28(13-16,37-4)26(35)36/h5-6,11-12,14,16H,7-9,13H2,1-4H3,(H,32,33)(H,35,36)/t16-,28+/m1/s1.

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

trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid has a molecular weight of 506.55 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 168754822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).