(2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid

C26H30FN3O3 — CID 90421338

About (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid (PubChem CID 90421338) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid
• PubChem CID: 90421338
• Molecular Formula: C26H30FN3O3
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.23
• IUPAC Name: (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1)C(=O)O
• InChI: InChI=1S/C26H30FN3O3/c1-4-15(2)24(26(31)32)29-18-8-5-16(6-9-18)22-14-21-19(11-12-28-25(21)30-22)20-13-17(27)7-10-23(20)33-3/h5,7,10-15,18,24,29H,4,6,8-9H2,1-3H3,(H,28,30)(H,31,32)/t15-,18?,24-/m0/s1
• InChIKey: YVHIIEVYVBTMKJ-KWIAJFLMSA-N
• XLogP: 5.40
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid (CID 90421338) is (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid?

The InChIKey is YVHIIEVYVBTMKJ-KWIAJFLMSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-4-15(2)24(26(31)32)29-18-8-5-16(6-9-18)22-14-21-19(11-12-28-25(21)30-22)20-13-17(27)7-10-23(20)33-3/h5,7,10-15,18,24,29H,4,6,8-9H2,1-3H3,(H,28,30)(H,31,32)/t15-,18?,24-/m0/s1.

What are the key properties of (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid has a molecular weight of 451.54 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 90421338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).