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]acetic acid

C27H26F2N8O5 — CID 146326307

IUPAC2-[[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]acetic acid
SMILESO=C(O)CNC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C27H26F2N8O5/c28-15-7-18-19(10-32-23(18)31-9-15)24-33-11-20(29)25(37-24)35-16-2-1-3-17(8-16)36-26(40)21-6-14(4-5-30-21)13-42-27(41)34-12-22(38)39/h4-7,9-11,16-17H,1-3,8,12-13H2,(H,31,32)(H,34,41)(H,36,40)(H,38,39)(H,33,35,37)/t16-,17+/m0/s1
InChIKeyJAMXOTIXKNVOFU-DLBZAZTESA-N
MW580.55 g/mol
LogP3.16
Rot. Bonds9

About 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]acetic acid

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]acetic acid (PubChem CID 146326307) has the molecular formula C27H26F2N8O5 and a molecular weight of 580.55 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[[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]acetic acid
PubChem CID146326307
Molecular FormulaC27H26F2N8O5
Molecular Weight580.55 g/mol
Exact Mass580.20
IUPAC Name2-[[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]acetic acid
SMILESO=C(O)CNC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C27H26F2N8O5/c28-15-7-18-19(10-32-23(18)31-9-15)24-33-11-20(29)25(37-24)35-16-2-1-3-17(8-16)36-26(40)21-6-14(4-5-30-21)13-42-27(41)34-12-22(38)39/h4-7,9-11,16-17H,1-3,8,12-13H2,(H,31,32)(H,34,41)(H,36,40)(H,38,39)(H,33,35,37)/t16-,17+/m0/s1
InChIKeyJAMXOTIXKNVOFU-DLBZAZTESA-N
XLogP3.16
TPSA184.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 146326307) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is O=C(O)CNC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1.
What is the InChIKey of 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]acetic acid?
The InChIKey is JAMXOTIXKNVOFU-DLBZAZTESA-N. The full InChI is InChI=1S/C27H26F2N8O5/c28-15-7-18-19(10-32-23(18)31-9-15)24-33-11-20(29)25(37-24)35-16-2-1-3-17(8-16)36-26(40)21-6-14(4-5-30-21)13-42-27(41)34-12-22(38)39/h4-7,9-11,16-17H,1-3,8,12-13H2,(H,31,32)(H,34,41)(H,36,40)(H,38,39)(H,33,35,37)/t16-,17+/m0/s1.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 580.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 146326307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).