2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate

C20H16F4N8O2 — CID 56645205

IUPAC2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OCC(F)(F)F
InChIInChI=1S/C20H16F4N8O2/c21-12-6-2-1-4-10(12)8-32-18-11(5-3-7-27-18)13(31-32)17-29-15(25)14(16(26)30-17)28-19(33)34-9-20(22,23)24/h1-7H,8-9H2,(H,28,33)(H4,25,26,29,30)
InChIKeyXXCPJJQJARHEIY-UHFFFAOYSA-N
MW476.39 g/mol
LogP3.35
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate

2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (PubChem CID 56645205) has the molecular formula C20H16F4N8O2 and a molecular weight of 476.39 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
PubChem CID56645205
Molecular FormulaC20H16F4N8O2
Molecular Weight476.39 g/mol
Exact Mass476.13
IUPAC Name2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OCC(F)(F)F
InChIInChI=1S/C20H16F4N8O2/c21-12-6-2-1-4-10(12)8-32-18-11(5-3-7-27-18)13(31-32)17-29-15(25)14(16(26)30-17)28-19(33)34-9-20(22,23)24/h1-7H,8-9H2,(H,28,33)(H4,25,26,29,30)
InChIKeyXXCPJJQJARHEIY-UHFFFAOYSA-N
XLogP3.35
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (CID 56645205) is 2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The InChIKey is XXCPJJQJARHEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N8O2/c21-12-6-2-1-4-10(12)8-32-18-11(5-3-7-27-18)13(31-32)17-29-15(25)14(16(26)30-17)28-19(33)34-9-20(22,23)24/h1-7H,8-9H2,(H,28,33)(H4,25,26,29,30).
What are the key properties of 2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate has a molecular weight of 476.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 56645205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).