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

C25H28FN3O3 — CID 90412628

IUPAC(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@@H](C(=O)O)C(C)C)CC3)cc12
InChIInChI=1S/C25H28FN3O3/c1-14(2)23(25(30)31)28-17-7-4-15(5-8-17)21-13-20-18(10-11-27-24(20)29-21)19-12-16(26)6-9-22(19)32-3/h4,6,9-14,17,23,28H,5,7-8H2,1-3H3,(H,27,29)(H,30,31)/t17?,23-/m1/s1
InChIKeyVKEWATIKYFEHIF-IRCUZVAFSA-N
MW437.52 g/mol
LogP5.01
Rot. Bonds7

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

(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid (PubChem CID 90412628) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
PubChem CID90412628
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@@H](C(=O)O)C(C)C)CC3)cc12
InChIInChI=1S/C25H28FN3O3/c1-14(2)23(25(30)31)28-17-7-4-15(5-8-17)21-13-20-18(10-11-27-24(20)29-21)19-12-16(26)6-9-22(19)32-3/h4,6,9-14,17,23,28H,5,7-8H2,1-3H3,(H,27,29)(H,30,31)/t17?,23-/m1/s1
InChIKeyVKEWATIKYFEHIF-IRCUZVAFSA-N
XLogP5.01
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid (CID 90412628) is (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@@H](C(=O)O)C(C)C)CC3)cc12.
What is the InChIKey of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
The InChIKey is VKEWATIKYFEHIF-IRCUZVAFSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-14(2)23(25(30)31)28-17-7-4-15(5-8-17)21-13-20-18(10-11-27-24(20)29-21)19-12-16(26)6-9-22(19)32-3/h4,6,9-14,17,23,28H,5,7-8H2,1-3H3,(H,27,29)(H,30,31)/t17?,23-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid has a molecular weight of 437.52 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 90412628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).