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

C28H32FN3O3 — CID 90420644

IUPAC(2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@H](C(=O)O)C4CCCCC4)CC3)cc12
InChIInChI=1S/C28H32FN3O3/c1-35-25-12-9-19(29)15-22(25)21-13-14-30-27-23(21)16-24(32-27)17-7-10-20(11-8-17)31-26(28(33)34)18-5-3-2-4-6-18/h7,9,12-16,18,20,26,31H,2-6,8,10-11H2,1H3,(H,30,32)(H,33,34)/t20?,26-/m0/s1
InChIKeyKMFCSKXWGKRTHI-GHZUAHJPSA-N
MW477.58 g/mol
LogP5.94
Rot. Bonds7

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

(2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid (PubChem CID 90420644) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid
PubChem CID90420644
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name(2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@H](C(=O)O)C4CCCCC4)CC3)cc12
InChIInChI=1S/C28H32FN3O3/c1-35-25-12-9-19(29)15-22(25)21-13-14-30-27-23(21)16-24(32-27)17-7-10-20(11-8-17)31-26(28(33)34)18-5-3-2-4-6-18/h7,9,12-16,18,20,26,31H,2-6,8,10-11H2,1H3,(H,30,32)(H,33,34)/t20?,26-/m0/s1
InChIKeyKMFCSKXWGKRTHI-GHZUAHJPSA-N
XLogP5.94
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid (CID 90420644) is (2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@H](C(=O)O)C4CCCCC4)CC3)cc12.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid?
The InChIKey is KMFCSKXWGKRTHI-GHZUAHJPSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-35-25-12-9-19(29)15-22(25)21-13-14-30-27-23(21)16-24(32-27)17-7-10-20(11-8-17)31-26(28(33)34)18-5-3-2-4-6-18/h7,9,12-16,18,20,26,31H,2-6,8,10-11H2,1H3,(H,30,32)(H,33,34)/t20?,26-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid has a molecular weight of 477.58 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid is sourced from PubChem (CID 90420644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).