[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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate

C29H29F5N8O4 — CID 146310007

IUPAC[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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
SMILESO=C(NCCOCC(F)(F)F)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C29H29F5N8O4/c30-17-9-20-21(12-38-24(20)37-11-17)25-39-13-22(31)26(42-25)40-18-2-1-3-19(10-18)41-27(43)23-8-16(4-5-35-23)14-46-28(44)36-6-7-45-15-29(32,33)34/h4-5,8-9,11-13,18-19H,1-3,6-7,10,14-15H2,(H,36,44)(H,37,38)(H,41,43)(H,39,40,42)/t18-,19+/m0/s1
InChIKeyDQDDYZISOHBINV-RBUKOAKNSA-N
MW648.59 g/mol
LogP4.65
Rot. Bonds11

About [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate

[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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate (PubChem CID 146310007) has the molecular formula C29H29F5N8O4 and a molecular weight of 648.59 g/mol. Its IUPAC name is [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate.

Molecular Properties

Compound Name[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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
PubChem CID146310007
Molecular FormulaC29H29F5N8O4
Molecular Weight648.59 g/mol
Exact Mass648.22
IUPAC Name[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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
SMILESO=C(NCCOCC(F)(F)F)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C29H29F5N8O4/c30-17-9-20-21(12-38-24(20)37-11-17)25-39-13-22(31)26(42-25)40-18-2-1-3-19(10-18)41-27(43)23-8-16(4-5-35-23)14-46-28(44)36-6-7-45-15-29(32,33)34/h4-5,8-9,11-13,18-19H,1-3,6-7,10,14-15H2,(H,36,44)(H,37,38)(H,41,43)(H,39,40,42)/t18-,19+/m0/s1
InChIKeyDQDDYZISOHBINV-RBUKOAKNSA-N
XLogP4.65
TPSA156.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.59
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
The IUPAC name of [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate (CID 146310007) is [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate.
What is the SMILES notation for [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
The canonical SMILES for [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate is O=C(NCCOCC(F)(F)F)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1.
What is the InChIKey of [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
The InChIKey is DQDDYZISOHBINV-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H29F5N8O4/c30-17-9-20-21(12-38-24(20)37-11-17)25-39-13-22(31)26(42-25)40-18-2-1-3-19(10-18)41-27(43)23-8-16(4-5-35-23)14-46-28(44)36-6-7-45-15-29(32,33)34/h4-5,8-9,11-13,18-19H,1-3,6-7,10,14-15H2,(H,36,44)(H,37,38)(H,41,43)(H,39,40,42)/t18-,19+/m0/s1.
What are the key properties of [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
[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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate has a molecular weight of 648.59 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate is sourced from PubChem (CID 146310007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).