CID 59374452

C16H18F4N9O — CID 59374452

IUPAC—
SMILES[NH]c1nc(NC2CC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C16H18F4N9O/c17-9-6-22-15(29-13(21)26-14(27-29)24-8-3-4-8)25-11(9)28-5-1-2-10(28)12(30)23-7-16(18,19)20/h6,8,10,21H,1-5,7H2,(H,23,30)(H,24,27)/t10-/m1/s1
InChIKeyKJCWPLAQLAKOBC-SNVBAGLBSA-N
MW428.37 g/mol
LogP1.33
Rot. Bonds6

About CID 59374452

CID 59374452 (PubChem CID 59374452) has the molecular formula C16H18F4N9O and a molecular weight of 428.37 g/mol.

Molecular Properties

Compound NameCID 59374452
PubChem CID59374452
Molecular FormulaC16H18F4N9O
Molecular Weight428.37 g/mol
Exact Mass428.16
IUPAC Name—
SMILES[NH]c1nc(NC2CC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C16H18F4N9O/c17-9-6-22-15(29-13(21)26-14(27-29)24-8-3-4-8)25-11(9)28-5-1-2-10(28)12(30)23-7-16(18,19)20/h6,8,10,21H,1-5,7H2,(H,23,30)(H,24,27)/t10-/m1/s1
InChIKeyKJCWPLAQLAKOBC-SNVBAGLBSA-N
XLogP1.33
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-[2-[5-amino-3-(cyclopropylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 25157006
(2R)-1-[2-[5-amino-3-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 25157007
(2R)-1-[2-[5-amino-3-(propylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 25157008
(2R)-1-[2-[5-amino-3-(oxolan-2-ylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 25157009
(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
(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
CID 59374511
(2R)-1-[2-[5-amino-3-(oxolan-2-ylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 157600764
(2R)-1-[2-[5-amino-3-(oxolan-2-ylmethylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 157657121
(2R)-1-[2-[5-amino-3-(cyclopropylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 158007451
(2R)-1-[2-[5-amino-3-(propan-2-ylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 159882725
(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
(2R)-1-[2-[5-amino-3-(propylamino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 161573262

Frequently Asked Questions

What is the IUPAC name of CID 59374452?
The IUPAC name of CID 59374452 (CID 59374452) is not available.
What is the SMILES notation for CID 59374452?
The canonical SMILES for CID 59374452 is [NH]c1nc(NC2CC2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.
What is the InChIKey of CID 59374452?
The InChIKey is KJCWPLAQLAKOBC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18F4N9O/c17-9-6-22-15(29-13(21)26-14(27-29)24-8-3-4-8)25-11(9)28-5-1-2-10(28)12(30)23-7-16(18,19)20/h6,8,10,21H,1-5,7H2,(H,23,30)(H,24,27)/t10-/m1/s1.
What are the key properties of CID 59374452?
CID 59374452 has a molecular weight of 428.37 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59374452 is sourced from PubChem (CID 59374452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).