(2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C19H17F4N5O4 — CID 118008912

IUPAC(2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESNC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C19H17F4N5O4/c20-11-4-14(28(8-11)18(31)32)17(30)27-6-10-3-13(25-7-12(10)16(24)29)9-1-2-15(26-5-9)19(21,22)23/h1-3,5,7,11,14H,4,6,8H2,(H2,24,29)(H,27,30)(H,31,32)/t11-,14-/m1/s1
InChIKeySBXSBPWBUWSYQZ-BXUZGUMPSA-N
MW455.37 g/mol
LogP1.97
Rot. Bonds5

About (2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118008912) has the molecular formula C19H17F4N5O4 and a molecular weight of 455.37 g/mol. Its IUPAC name is (2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118008912
Molecular FormulaC19H17F4N5O4
Molecular Weight455.37 g/mol
Exact Mass455.12
IUPAC Name(2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESNC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C19H17F4N5O4/c20-11-4-14(28(8-11)18(31)32)17(30)27-6-10-3-13(25-7-12(10)16(24)29)9-1-2-15(26-5-9)19(21,22)23/h1-3,5,7,11,14H,4,6,8H2,(H2,24,29)(H,27,30)(H,31,32)/t11-,14-/m1/s1
InChIKeySBXSBPWBUWSYQZ-BXUZGUMPSA-N
XLogP1.97
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118008912) is (2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is NC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is SBXSBPWBUWSYQZ-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H17F4N5O4/c20-11-4-14(28(8-11)18(31)32)17(30)27-6-10-3-13(25-7-12(10)16(24)29)9-1-2-15(26-5-9)19(21,22)23/h1-3,5,7,11,14H,4,6,8H2,(H2,24,29)(H,27,30)(H,31,32)/t11-,14-/m1/s1.
What are the key properties of (2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 455.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).