1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione

C21H17F4N5O3 — CID 158095139

IUPAC1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione
SMILES[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1CC(=O)c1cnc(C(F)F)cn1
InChIInChI=1S/C21H17F4N5O3/c1-26-18-7-21(24,25)11-30(18)19(33)3-2-16(31)13-4-5-27-8-12(13)6-17(32)14-9-29-15(10-28-14)20(22)23/h4-5,8-10,18,20H,2-3,6-7,11H2/t18-/m0/s1
InChIKeyFOOOSKVGNDJJNM-SFHVURJKSA-N
MW463.39 g/mol
LogP3.31
Rot. Bonds8

About 1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione

1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione (PubChem CID 158095139) has the molecular formula C21H17F4N5O3 and a molecular weight of 463.39 g/mol. Its IUPAC name is 1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione
PubChem CID158095139
Molecular FormulaC21H17F4N5O3
Molecular Weight463.39 g/mol
Exact Mass463.13
IUPAC Name1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione
SMILES[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1CC(=O)c1cnc(C(F)F)cn1
InChIInChI=1S/C21H17F4N5O3/c1-26-18-7-21(24,25)11-30(18)19(33)3-2-16(31)13-4-5-27-8-12(13)6-17(32)14-9-29-15(10-28-14)20(22)23/h4-5,8-10,18,20H,2-3,6-7,11H2/t18-/m0/s1
InChIKeyFOOOSKVGNDJJNM-SFHVURJKSA-N
XLogP3.31
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione (CID 158095139) is 1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione is [C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1CC(=O)c1cnc(C(F)F)cn1.
What is the InChIKey of 1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione?
The InChIKey is FOOOSKVGNDJJNM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17F4N5O3/c1-26-18-7-21(24,25)11-30(18)19(33)3-2-16(31)13-4-5-27-8-12(13)6-17(32)14-9-29-15(10-28-14)20(22)23/h4-5,8-10,18,20H,2-3,6-7,11H2/t18-/m0/s1.
What are the key properties of 1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione?
1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione has a molecular weight of 463.39 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-[2-[5-(difluoromethyl)pyrazin-2-yl]-2-oxoethyl]-4-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 158095139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).