(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide

C29H29F4N5O3 — CID 165138517

IUPAC(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCn1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)ncc1=O
InChIInChI=1S/C29H29F4N5O3/c1-2-37-16-20(34-14-25(37)40)11-24(39)38-15-19(30)10-23(38)28(41)36-26(17-6-4-3-5-7-17)22-9-8-21(27(31)35-22)18-12-29(32,33)13-18/h3-9,14,16,18-19,23,26H,2,10-13,15H2,1H3,(H,36,41)/t19-,23+,26+/m1/s1
InChIKeyQBLMZMFXWFBDJY-BLFHIAQRSA-N
MW571.58 g/mol
LogP3.70
Rot. Bonds8

About (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165138517) has the molecular formula C29H29F4N5O3 and a molecular weight of 571.58 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165138517
Molecular FormulaC29H29F4N5O3
Molecular Weight571.58 g/mol
Exact Mass571.22
IUPAC Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCn1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)ncc1=O
InChIInChI=1S/C29H29F4N5O3/c1-2-37-16-20(34-14-25(37)40)11-24(39)38-15-19(30)10-23(38)28(41)36-26(17-6-4-3-5-7-17)22-9-8-21(27(31)35-22)18-12-29(32,33)13-18/h3-9,14,16,18-19,23,26H,2,10-13,15H2,1H3,(H,36,41)/t19-,23+,26+/m1/s1
InChIKeyQBLMZMFXWFBDJY-BLFHIAQRSA-N
XLogP3.70
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 53.70
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)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165138517) is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide is CCn1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)ncc1=O.
What is the InChIKey of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is QBLMZMFXWFBDJY-BLFHIAQRSA-N. The full InChI is InChI=1S/C29H29F4N5O3/c1-2-37-16-20(34-14-25(37)40)11-24(39)38-15-19(30)10-23(38)28(41)36-26(17-6-4-3-5-7-17)22-9-8-21(27(31)35-22)18-12-29(32,33)13-18/h3-9,14,16,18-19,23,26H,2,10-13,15H2,1H3,(H,36,41)/t19-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 571.58 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-(4-ethyl-5-oxopyrazin-2-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165138517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).