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

C26H30FN3O3 — CID 90411408

IUPAC(2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@H](C(=O)O)C(C)(C)C)CC3)cc12
InChIInChI=1S/C26H30FN3O3/c1-26(2,3)23(25(31)32)29-17-8-5-15(6-9-17)21-14-20-18(11-12-28-24(20)30-21)19-13-16(27)7-10-22(19)33-4/h5,7,10-14,17,23,29H,6,8-9H2,1-4H3,(H,28,30)(H,31,32)/t17?,23-/m1/s1
InChIKeyUGHFHWOVSCTHEQ-IRCUZVAFSA-N
MW451.54 g/mol
LogP5.40
Rot. Bonds6

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

(2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 90411408) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID90411408
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name(2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@H](C(=O)O)C(C)(C)C)CC3)cc12
InChIInChI=1S/C26H30FN3O3/c1-26(2,3)23(25(31)32)29-17-8-5-15(6-9-17)21-14-20-18(11-12-28-24(20)30-21)19-13-16(27)7-10-22(19)33-4/h5,7,10-14,17,23,29H,6,8-9H2,1-4H3,(H,28,30)(H,31,32)/t17?,23-/m1/s1
InChIKeyUGHFHWOVSCTHEQ-IRCUZVAFSA-N
XLogP5.40
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid (CID 90411408) is (2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@H](C(=O)O)C(C)(C)C)CC3)cc12.
What is the InChIKey of (2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is UGHFHWOVSCTHEQ-IRCUZVAFSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-26(2,3)23(25(31)32)29-17-8-5-15(6-9-17)21-14-20-18(11-12-28-24(20)30-21)19-13-16(27)7-10-22(19)33-4/h5,7,10-14,17,23,29H,6,8-9H2,1-4H3,(H,28,30)(H,31,32)/t17?,23-/m1/s1.
What are the key properties of (2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 451.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 90411408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).