(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C28H33F2N7O2 — CID 165139447

IUPAC(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCN(CC)c1cnn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)n2)n1
InChIInChI=1S/C28H33F2N7O2/c1-3-35(4-2)24-15-31-37(34-24)17-25(38)36-16-20(29)14-23(36)28(39)33-26(19-8-6-5-7-9-19)22-13-12-21(18-10-11-18)27(30)32-22/h5-9,12-13,15,18,20,23,26H,3-4,10-11,14,16-17H2,1-2H3,(H,33,39)/t20-,23+,26+/m1/s1
InChIKeyMAMGVGMAHRLJME-SEIBCYHCSA-N
MW537.62 g/mol
LogP3.38
Rot. Bonds10

About (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165139447) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165139447
Molecular FormulaC28H33F2N7O2
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCN(CC)c1cnn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)n2)n1
InChIInChI=1S/C28H33F2N7O2/c1-3-35(4-2)24-15-31-37(34-24)17-25(38)36-16-20(29)14-23(36)28(39)33-26(19-8-6-5-7-9-19)22-13-12-21(18-10-11-18)27(30)32-22/h5-9,12-13,15,18,20,23,26H,3-4,10-11,14,16-17H2,1-2H3,(H,33,39)/t20-,23+,26+/m1/s1
InChIKeyMAMGVGMAHRLJME-SEIBCYHCSA-N
XLogP3.38
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165139447) is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is CCN(CC)c1cnn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)n2)n1.
What is the InChIKey of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MAMGVGMAHRLJME-SEIBCYHCSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-3-35(4-2)24-15-31-37(34-24)17-25(38)36-16-20(29)14-23(36)28(39)33-26(19-8-6-5-7-9-19)22-13-12-21(18-10-11-18)27(30)32-22/h5-9,12-13,15,18,20,23,26H,3-4,10-11,14,16-17H2,1-2H3,(H,33,39)/t20-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165139447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).