(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C25H27F4N6O2+ — CID 165138332

IUPAC(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)CC1=C(C(F)F)[NH2+]NN1
InChIInChI=1S/C25H26F4N6O2/c26-15-10-19(35(12-15)20(36)11-18-22(23(27)28)33-34-32-18)25(37)31-21(14-4-2-1-3-5-14)17-9-8-16(13-6-7-13)24(29)30-17/h1-5,8-9,13,15,19,21,23,32-34H,6-7,10-12H2,(H,31,37)/p+1/t15-,19+,21+/m1/s1
InChIKeyCHTYKRPGZNCNQH-JJXUHFIVSA-O
MW519.52 g/mol
LogP1.70
Rot. Bonds8

About (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165138332) has the molecular formula C25H27F4N6O2+ and a molecular weight of 519.52 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165138332
Molecular FormulaC25H27F4N6O2+
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)CC1=C(C(F)F)[NH2+]NN1
InChIInChI=1S/C25H26F4N6O2/c26-15-10-19(35(12-15)20(36)11-18-22(23(27)28)33-34-32-18)25(37)31-21(14-4-2-1-3-5-14)17-9-8-16(13-6-7-13)24(29)30-17/h1-5,8-9,13,15,19,21,23,32-34H,6-7,10-12H2,(H,31,37)/p+1/t15-,19+,21+/m1/s1
InChIKeyCHTYKRPGZNCNQH-JJXUHFIVSA-O
XLogP1.70
TPSA102.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165138332) is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-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-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)CC1=C(C(F)F)[NH2+]NN1.
What is the InChIKey of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is CHTYKRPGZNCNQH-JJXUHFIVSA-O. The full InChI is InChI=1S/C25H26F4N6O2/c26-15-10-19(35(12-15)20(36)11-18-22(23(27)28)33-34-32-18)25(37)31-21(14-4-2-1-3-5-14)17-9-8-16(13-6-7-13)24(29)30-17/h1-5,8-9,13,15,19,21,23,32-34H,6-7,10-12H2,(H,31,37)/p+1/t15-,19+,21+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 519.52 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 5 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-[5-(difluoromethyl)-2,3-dihydro-1H-triazol-1-ium-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165138332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).