(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

C20H27F4N9O — CID 59374471

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
SMILESNc1nc(NCC2CCCCC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C20H27F4N9O/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)/t14-/m1/s1
InChIKeySUMOIUHUVWNULB-CQSZACIVSA-N
MW485.49 g/mol
LogP2.42
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

(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 (PubChem CID 59374471) has the molecular formula C20H27F4N9O and a molecular weight of 485.49 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 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
PubChem CID59374471
Molecular FormulaC20H27F4N9O
Molecular Weight485.49 g/mol
Exact Mass485.23
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
SMILESNc1nc(NCC2CCCCC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C20H27F4N9O/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)/t14-/m1/s1
InChIKeySUMOIUHUVWNULB-CQSZACIVSA-N
XLogP2.42
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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?
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 (CID 59374471) 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.
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?
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 is Nc1nc(NCC2CCCCC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.
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?
The InChIKey is SUMOIUHUVWNULB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27F4N9O/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)/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?
(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 has a molecular weight of 485.49 g/mol, XLogP of 2.42, 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 is sourced from PubChem (CID 59374471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).