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

C20H35F4N9O — CID 162091909

IUPAC(2R)-1-[2-[5-amino-3-(cyclohexylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESNc1nc(NCC2CCCCC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C20H27F4N9O.4H2/c21-13-10-27-19(33-17(25)30-18(31-33)26-9-12-5-2-1-3-6-12)29-15(13)32-8-4-7-14(32)16(34)28-11-20(22,23)24;;;;/h10,12,14H,1-9,11H2,(H,28,34)(H3,25,26,30,31);4*1H/t14-;;;;/m1..../s1
InChIKeyZDSPCQIMMIQOIE-WGVOJFRMSA-N
MW493.55 g/mol
LogP3.40
Rot. Bonds7

About (2R)-1-[2-[5-amino-3-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 162091909) has the molecular formula C20H35F4N9O and a molecular weight of 493.55 g/mol. Its IUPAC name is (2R)-1-[2-[5-amino-3-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
PubChem CID162091909
Molecular FormulaC20H35F4N9O
Molecular Weight493.55 g/mol
Exact Mass493.29
IUPAC Name(2R)-1-[2-[5-amino-3-(cyclohexylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESNc1nc(NCC2CCCCC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C20H27F4N9O.4H2/c21-13-10-27-19(33-17(25)30-18(31-33)26-9-12-5-2-1-3-6-12)29-15(13)32-8-4-7-14(32)16(34)28-11-20(22,23)24;;;;/h10,12,14H,1-9,11H2,(H,28,34)(H3,25,26,30,31);4*1H/t14-;;;;/m1..../s1
InChIKeyZDSPCQIMMIQOIE-WGVOJFRMSA-N
XLogP3.40
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[2-[5-amino-3-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 162091909) is (2R)-1-[2-[5-amino-3-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is Nc1nc(NCC2CCCCC2)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-(cyclohexylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The InChIKey is ZDSPCQIMMIQOIE-WGVOJFRMSA-N. The full InChI is InChI=1S/C20H27F4N9O.4H2/c21-13-10-27-19(33-17(25)30-18(31-33)26-9-12-5-2-1-3-6-12)29-15(13)32-8-4-7-14(32)16(34)28-11-20(22,23)24;;;;/h10,12,14H,1-9,11H2,(H,28,34)(H3,25,26,30,31);4*1H/t14-;;;;/m1..../s1.
What are the key properties of (2R)-1-[2-[5-amino-3-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-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 493.55 g/mol, XLogP of 3.40, 7 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-(cyclohexylmethylamino)-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 162091909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).