(2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C19H33F4N9O — CID 159996688

IUPAC(2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESNc1nc(NC2CCCCC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H25F4N9O.4H2/c20-12-9-25-18(32-16(24)29-17(30-32)27-11-5-2-1-3-6-11)28-14(12)31-8-4-7-13(31)15(33)26-10-19(21,22)23;;;;/h9,11,13H,1-8,10H2,(H,26,33)(H3,24,27,29,30);4*1H/t13-;;;;/m1..../s1
InChIKeyOHPYJHUEZKCNDE-SVZPRBGCSA-N
MW479.53 g/mol
LogP3.15
Rot. Bonds6

About (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

(2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 159996688) has the molecular formula C19H33F4N9O and a molecular weight of 479.53 g/mol. Its IUPAC name is (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
PubChem CID159996688
Molecular FormulaC19H33F4N9O
Molecular Weight479.53 g/mol
Exact Mass479.27
IUPAC Name(2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESNc1nc(NC2CCCCC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H25F4N9O.4H2/c20-12-9-25-18(32-16(24)29-17(30-32)27-11-5-2-1-3-6-11)28-14(12)31-8-4-7-13(31)15(33)26-10-19(21,22)23;;;;/h9,11,13H,1-8,10H2,(H,26,33)(H3,24,27,29,30);4*1H/t13-;;;;/m1..../s1
InChIKeyOHPYJHUEZKCNDE-SVZPRBGCSA-N
XLogP3.15
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The IUPAC name of (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 159996688) is (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The canonical SMILES for (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is Nc1nc(NC2CCCCC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The InChIKey is OHPYJHUEZKCNDE-SVZPRBGCSA-N. The full InChI is InChI=1S/C19H25F4N9O.4H2/c20-12-9-25-18(32-16(24)29-17(30-32)27-11-5-2-1-3-6-11)28-14(12)31-8-4-7-13(31)15(33)26-10-19(21,22)23;;;;/h9,11,13H,1-8,10H2,(H,26,33)(H3,24,27,29,30);4*1H/t13-;;;;/m1..../s1.
What are the key properties of (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
(2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 479.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[5-amino-3-(cyclohexylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 159996688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).