2-[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]ethylamino]acetic acid

C29H31F2N9O5 — CID 146326310

IUPAC2-[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]ethylamino]acetic acid
SMILESO=C(O)CNCCNC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C29H31F2N9O5/c30-17-9-20-21(12-36-25(20)35-11-17)26-37-13-22(31)27(40-26)38-18-2-1-3-19(10-18)39-28(43)23-8-16(4-5-33-23)15-45-29(44)34-7-6-32-14-24(41)42/h4-5,8-9,11-13,18-19,32H,1-3,6-7,10,14-15H2,(H,34,44)(H,35,36)(H,39,43)(H,41,42)(H,37,38,40)/t18-,19+/m0/s1
InChIKeyJUHSLJGLVCSOEN-RBUKOAKNSA-N
MW623.62 g/mol
LogP2.75
Rot. Bonds12

About 2-[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]ethylamino]acetic acid

2-[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]ethylamino]acetic acid (PubChem CID 146326310) has the molecular formula C29H31F2N9O5 and a molecular weight of 623.62 g/mol. Its IUPAC name is 2-[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]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[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]ethylamino]acetic acid
PubChem CID146326310
Molecular FormulaC29H31F2N9O5
Molecular Weight623.62 g/mol
Exact Mass623.24
IUPAC Name2-[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]ethylamino]acetic acid
SMILESO=C(O)CNCCNC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C29H31F2N9O5/c30-17-9-20-21(12-36-25(20)35-11-17)26-37-13-22(31)27(40-26)38-18-2-1-3-19(10-18)39-28(43)23-8-16(4-5-33-23)15-45-29(44)34-7-6-32-14-24(41)42/h4-5,8-9,11-13,18-19,32H,1-3,6-7,10,14-15H2,(H,34,44)(H,35,36)(H,39,43)(H,41,42)(H,37,38,40)/t18-,19+/m0/s1
InChIKeyJUHSLJGLVCSOEN-RBUKOAKNSA-N
XLogP2.75
TPSA196.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.62
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[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]ethylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]ethylamino]acetic acid?
The IUPAC name of 2-[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]ethylamino]acetic acid (CID 146326310) is 2-[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]ethylamino]acetic acid.
What is the SMILES notation for 2-[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]ethylamino]acetic acid?
The canonical SMILES for 2-[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]ethylamino]acetic acid is O=C(O)CNCCNC(=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-[[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]ethylamino]acetic acid?
The InChIKey is JUHSLJGLVCSOEN-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H31F2N9O5/c30-17-9-20-21(12-36-25(20)35-11-17)26-37-13-22(31)27(40-26)38-18-2-1-3-19(10-18)39-28(43)23-8-16(4-5-33-23)15-45-29(44)34-7-6-32-14-24(41)42/h4-5,8-9,11-13,18-19,32H,1-3,6-7,10,14-15H2,(H,34,44)(H,35,36)(H,39,43)(H,41,42)(H,37,38,40)/t18-,19+/m0/s1.
What are the key properties of 2-[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]ethylamino]acetic acid?
2-[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]ethylamino]acetic acid has a molecular weight of 623.62 g/mol, XLogP of 2.75, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]ethylamino]acetic acid is sourced from PubChem (CID 146326310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).