(2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide

C26H29FN4O2 — CID 90420480

IUPAC(2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C26H29FN4O2/c1-28-26(32)23-4-3-13-31(23)18-8-5-16(6-9-18)22-15-21-19(11-12-29-25(21)30-22)20-14-17(27)7-10-24(20)33-2/h5,7,10-12,14-15,18,23H,3-4,6,8-9,13H2,1-2H3,(H,28,32)(H,29,30)/t18?,23-/m0/s1
InChIKeyQYJGZZQYOHFFSZ-IMMUGOHXSA-N
MW448.54 g/mol
LogP4.52
Rot. Bonds5

About (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 90420480) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID90420480
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C26H29FN4O2/c1-28-26(32)23-4-3-13-31(23)18-8-5-16(6-9-18)22-15-21-19(11-12-29-25(21)30-22)20-14-17(27)7-10-24(20)33-2/h5,7,10-12,14-15,18,23H,3-4,6,8-9,13H2,1-2H3,(H,28,32)(H,29,30)/t18?,23-/m0/s1
InChIKeyQYJGZZQYOHFFSZ-IMMUGOHXSA-N
XLogP4.52
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 90420480) is (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1C1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1.
What is the InChIKey of (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is QYJGZZQYOHFFSZ-IMMUGOHXSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-28-26(32)23-4-3-13-31(23)18-8-5-16(6-9-18)22-15-21-19(11-12-29-25(21)30-22)20-14-17(27)7-10-24(20)33-2/h5,7,10-12,14-15,18,23H,3-4,6,8-9,13H2,1-2H3,(H,28,32)(H,29,30)/t18?,23-/m0/s1.
What are the key properties of (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90420480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).