(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide

C24H27F2N5O3 — CID 165139104

IUPAC(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)NCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1
InChIInChI=1S/C24H27F2N5O3/c1-27-24(34)28-12-20(32)31-13-16(25)11-19(31)23(33)30-21(15-5-3-2-4-6-15)18-10-9-17(14-7-8-14)22(26)29-18/h2-6,9-10,14,16,19,21H,7-8,11-13H2,1H3,(H,30,33)(H2,27,28,34)/t16-,19+,21+/m1/s1
InChIKeyFPACQMZJGZKUGA-PBEJRMEISA-N
MW471.51 g/mol
LogP2.17
Rot. Bonds7

About (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139104) has the molecular formula C24H27F2N5O3 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139104
Molecular FormulaC24H27F2N5O3
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)NCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1
InChIInChI=1S/C24H27F2N5O3/c1-27-24(34)28-12-20(32)31-13-16(25)11-19(31)23(33)30-21(15-5-3-2-4-6-15)18-10-9-17(14-7-8-14)22(26)29-18/h2-6,9-10,14,16,19,21H,7-8,11-13H2,1H3,(H,30,33)(H2,27,28,34)/t16-,19+,21+/m1/s1
InChIKeyFPACQMZJGZKUGA-PBEJRMEISA-N
XLogP2.17
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide (CID 165139104) is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide is CNC(=O)NCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1.
What is the InChIKey of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is FPACQMZJGZKUGA-PBEJRMEISA-N. The full InChI is InChI=1S/C24H27F2N5O3/c1-27-24(34)28-12-20(32)31-13-16(25)11-19(31)23(33)30-21(15-5-3-2-4-6-15)18-10-9-17(14-7-8-14)22(26)29-18/h2-6,9-10,14,16,19,21H,7-8,11-13H2,1H3,(H,30,33)(H2,27,28,34)/t16-,19+,21+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(methylcarbamoylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).