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

C29H28F2N6O2 — CID 165139125

IUPAC(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nnc4ccccc43)c3ccccc3)nc2F)CC1
InChIInChI=1S/C29H28F2N6O2/c1-29(13-14-29)20-11-12-22(32-27(20)31)26(18-7-3-2-4-8-18)33-28(39)24-15-19(30)16-36(24)25(38)17-37-23-10-6-5-9-21(23)34-35-37/h2-12,19,24,26H,13-17H2,1H3,(H,33,39)/t19-,24+,26+/m1/s1
InChIKeyUFZZELSWIBVWBZ-LUPFDQBXSA-N
MW530.58 g/mol
LogP3.86
Rot. Bonds7

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

(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139125) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165139125
Molecular FormulaC29H28F2N6O2
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nnc4ccccc43)c3ccccc3)nc2F)CC1
InChIInChI=1S/C29H28F2N6O2/c1-29(13-14-29)20-11-12-22(32-27(20)31)26(18-7-3-2-4-8-18)33-28(39)24-15-19(30)16-36(24)25(38)17-37-23-10-6-5-9-21(23)34-35-37/h2-12,19,24,26H,13-17H2,1H3,(H,33,39)/t19-,24+,26+/m1/s1
InChIKeyUFZZELSWIBVWBZ-LUPFDQBXSA-N
XLogP3.86
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139125) is (2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide is CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nnc4ccccc43)c3ccccc3)nc2F)CC1.
What is the InChIKey of (2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is UFZZELSWIBVWBZ-LUPFDQBXSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-29(13-14-29)20-11-12-22(32-27(20)31)26(18-7-3-2-4-8-18)33-28(39)24-15-19(30)16-36(24)25(38)17-37-23-10-6-5-9-21(23)34-35-37/h2-12,19,24,26H,13-17H2,1H3,(H,33,39)/t19-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).