(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid

C28H28F2N8O5 — CID 146325997

IUPAC(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid
SMILESC[C@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)C(=O)O
InChIInChI=1S/C28H28F2N8O5/c1-14(27(40)41)35-28(42)43-13-15-5-6-31-22(7-15)26(39)37-18-4-2-3-17(9-18)36-25-21(30)12-34-24(38-25)20-11-33-23-19(20)8-16(29)10-32-23/h5-8,10-12,14,17-18H,2-4,9,13H2,1H3,(H,32,33)(H,35,42)(H,37,39)(H,40,41)(H,34,36,38)/t14-,17-,18+/m0/s1
InChIKeyAYEDSGLBGPPTKV-JCGIZDLHSA-N
MW594.58 g/mol
LogP3.55
Rot. Bonds9

About (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid

(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid (PubChem CID 146325997) has the molecular formula C28H28F2N8O5 and a molecular weight of 594.58 g/mol. Its IUPAC name is (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid
PubChem CID146325997
Molecular FormulaC28H28F2N8O5
Molecular Weight594.58 g/mol
Exact Mass594.22
IUPAC Name(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid
SMILESC[C@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)C(=O)O
InChIInChI=1S/C28H28F2N8O5/c1-14(27(40)41)35-28(42)43-13-15-5-6-31-22(7-15)26(39)37-18-4-2-3-17(9-18)36-25-21(30)12-34-24(38-25)20-11-33-23-19(20)8-16(29)10-32-23/h5-8,10-12,14,17-18H,2-4,9,13H2,1H3,(H,32,33)(H,35,42)(H,37,39)(H,40,41)(H,34,36,38)/t14-,17-,18+/m0/s1
InChIKeyAYEDSGLBGPPTKV-JCGIZDLHSA-N
XLogP3.55
TPSA184.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.58
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid (CID 146325997) is (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid is C[C@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid?
The InChIKey is AYEDSGLBGPPTKV-JCGIZDLHSA-N. The full InChI is InChI=1S/C28H28F2N8O5/c1-14(27(40)41)35-28(42)43-13-15-5-6-31-22(7-15)26(39)37-18-4-2-3-17(9-18)36-25-21(30)12-34-24(38-25)20-11-33-23-19(20)8-16(29)10-32-23/h5-8,10-12,14,17-18H,2-4,9,13H2,1H3,(H,32,33)(H,35,42)(H,37,39)(H,40,41)(H,34,36,38)/t14-,17-,18+/m0/s1.
What are the key properties of (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid?
(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid has a molecular weight of 594.58 g/mol, XLogP of 3.55, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 146325997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).