N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide

C35H33F4N11O2 — CID 157203454

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)nc(C)n1.Cc1nc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)nc2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H18FN5O.C17H15F3N6O/c1-11-7-17(22-12(2)21-11)13-3-4-15(16(19)8-13)18(25)23-14-5-6-24(9-14)10-20;1-10-23-14(6-15(24-10)17(18,19)20)11-2-3-13(22-7-11)16(27)25-12-4-5-26(8-12)9-21/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,23,25);2-3,6-7,12H,4-5,8H2,1H3,(H,25,27)/t14-;12-/m11/s1
InChIKeyARBMKLNELQKVLB-OBVAOZIJSA-N
MW715.72 g/mol
LogP4.34
Rot. Bonds6

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide (PubChem CID 157203454) has the molecular formula C35H33F4N11O2 and a molecular weight of 715.72 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide
PubChem CID157203454
Molecular FormulaC35H33F4N11O2
Molecular Weight715.72 g/mol
Exact Mass715.28
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)nc(C)n1.Cc1nc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)nc2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H18FN5O.C17H15F3N6O/c1-11-7-17(22-12(2)21-11)13-3-4-15(16(19)8-13)18(25)23-14-5-6-24(9-14)10-20;1-10-23-14(6-15(24-10)17(18,19)20)11-2-3-13(22-7-11)16(27)25-12-4-5-26(8-12)9-21/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,23,25);2-3,6-7,12H,4-5,8H2,1H3,(H,25,27)/t14-;12-/m11/s1
InChIKeyARBMKLNELQKVLB-OBVAOZIJSA-N
XLogP4.34
TPSA176.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.72
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide (CID 157203454) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide is Cc1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)nc(C)n1.Cc1nc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)nc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide?
The InChIKey is ARBMKLNELQKVLB-OBVAOZIJSA-N. The full InChI is InChI=1S/C18H18FN5O.C17H15F3N6O/c1-11-7-17(22-12(2)21-11)13-3-4-15(16(19)8-13)18(25)23-14-5-6-24(9-14)10-20;1-10-23-14(6-15(24-10)17(18,19)20)11-2-3-13(22-7-11)16(27)25-12-4-5-26(8-12)9-21/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,23,25);2-3,6-7,12H,4-5,8H2,1H3,(H,25,27)/t14-;12-/m11/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide has a molecular weight of 715.72 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(2,6-dimethylpyrimidin-4-yl)-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 157203454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).