2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate

C30H22F8N8O3 — CID 10305478

IUPAC2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCOC(=O)Nc3cc(C(F)(F)F)ccc3F)nc21
InChIInChI=1S/C30H22F8N8O3/c1-46-25-19(14-40-26(44-25)39-10-11-49-28(48)43-23-13-17(30(36,37)38)5-9-21(23)32)24(45-46)15-2-6-18(7-3-15)41-27(47)42-22-12-16(29(33,34)35)4-8-20(22)31/h2-9,12-14H,10-11H2,1H3,(H,43,48)(H,39,40,44)(H2,41,42,47)
InChIKeyUVEJKPRSWVJUKY-UHFFFAOYSA-N
MW694.54 g/mol
LogP7.65
Rot. Bonds8

About 2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate

2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 10305478) has the molecular formula C30H22F8N8O3 and a molecular weight of 694.54 g/mol. Its IUPAC name is 2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate
PubChem CID10305478
Molecular FormulaC30H22F8N8O3
Molecular Weight694.54 g/mol
Exact Mass694.17
IUPAC Name2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCOC(=O)Nc3cc(C(F)(F)F)ccc3F)nc21
InChIInChI=1S/C30H22F8N8O3/c1-46-25-19(14-40-26(44-25)39-10-11-49-28(48)43-23-13-17(30(36,37)38)5-9-21(23)32)24(45-46)15-2-6-18(7-3-15)41-27(47)42-22-12-16(29(33,34)35)4-8-20(22)31/h2-9,12-14H,10-11H2,1H3,(H,43,48)(H,39,40,44)(H2,41,42,47)
InChIKeyUVEJKPRSWVJUKY-UHFFFAOYSA-N
XLogP7.65
TPSA135.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.54
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate (CID 10305478) is 2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCCOC(=O)Nc3cc(C(F)(F)F)ccc3F)nc21.
What is the InChIKey of 2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is UVEJKPRSWVJUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F8N8O3/c1-46-25-19(14-40-26(44-25)39-10-11-49-28(48)43-23-13-17(30(36,37)38)5-9-21(23)32)24(45-46)15-2-6-18(7-3-15)41-27(47)42-22-12-16(29(33,34)35)4-8-20(22)31/h2-9,12-14H,10-11H2,1H3,(H,43,48)(H,39,40,44)(H2,41,42,47).
What are the key properties of 2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate?
2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 694.54 g/mol, XLogP of 7.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 10305478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).